ID: ALA4296740

Max Phase: Unknown

Molecular Formula: C22H32O4

Molecular Weight: 360.49

Molecule Type: Small molecule

Representations

Synonyms (12): 2(3)-tert-butyl-4-hydroxyanisole | 3-tertiary-butyl-4-hydroxyanisole | Antioxyne b | Butylhydroxyanisole | Butylhydroxyanisolum | Embanox | Tert-butyl-4-methoxyphenol | Tert-butyl-p-hydroxyanisole | E-320 | FEMA NO. 2183 | INS NO.320 | INS-320
Synonyms from Alternative Forms(12):

Canonical SMILES:  COc1ccc(O)c(C(C)(C)C)c1.COc1ccc(O)cc1C(C)(C)C

Standard InChI:  InChI=1S/2C11H16O2/c1-11(2,3)9-7-8(13-4)5-6-10(9)12;1-11(2,3)9-7-8(12)5-6-10(9)13-4/h2*5-7,12H,1-4H3

Standard InChI Key:  CZBZUDVBLSSABA-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: Yes

Availability: No

Prodrug: No

Properties

Molecular Weight: 360.49

Molecular Weight (Monoisotopic): 360.2301

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

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Source

Source(3):

• Scientific Literature
• Open TG-GATEs
• USP Dictionary of USAN and International Drug Names