2-bromo-2-(3,4-diacetyloxyphenyl)acetic acid

C12H11BrO6 — CID 14050771

IUPAC2-bromo-2-(3,4-diacetyloxyphenyl)acetic acid
SMILESCC(=O)Oc1ccc(C(Br)C(=O)O)cc1OC(C)=O
InChIInChI=1S/C12H11BrO6/c1-6(14)18-9-4-3-8(11(13)12(16)17)5-10(9)19-7(2)15/h3-5,11H,1-2H3,(H,16,17)
InChIKeyORSONBIIQJAGTR-UHFFFAOYSA-N
MW331.12 g/mol
LogP2.06
Rot. Bonds4

About 2-bromo-2-(3,4-diacetyloxyphenyl)acetic acid

2-bromo-2-(3,4-diacetyloxyphenyl)acetic acid (PubChem CID 14050771) has the molecular formula C12H11BrO6 and a molecular weight of 331.12 g/mol. Its IUPAC name is 2-bromo-2-(3,4-diacetyloxyphenyl)acetic acid.

Molecular Properties

Compound Name2-bromo-2-(3,4-diacetyloxyphenyl)acetic acid
PubChem CID14050771
Molecular FormulaC12H11BrO6
Molecular Weight331.12 g/mol
Exact Mass329.97
IUPAC Name2-bromo-2-(3,4-diacetyloxyphenyl)acetic acid
SMILESCC(=O)Oc1ccc(C(Br)C(=O)O)cc1OC(C)=O
InChIInChI=1S/C12H11BrO6/c1-6(14)18-9-4-3-8(11(13)12(16)17)5-10(9)19-7(2)15/h3-5,11H,1-2H3,(H,16,17)
InChIKeyORSONBIIQJAGTR-UHFFFAOYSA-N
XLogP2.06
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.12
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-methoxy-4-(1,3,3-tribromopropyl)phenyl] acetate
CID 100971541
[2-acetyloxy-4-[cyano(hydroxy)methyl]phenyl] acetate
CID 154122204
[2-acetyloxy-4-(1-amino-1-oxobutan-2-yl)phenyl] acetate
CID 139641545
[4-(3-acetyloxy-1,3-dibromopropyl)-2-methoxyphenyl] acetate
CID 100971538
(2S)-2-amino-3-(3,4-diacetyloxyphenyl)-5-(2,3-dimethylbutanoyloxy)hexanoic acid
CID 66947365
[2-acetyloxy-4-(1-hydroxy-2-nitroethyl)phenyl] acetate
CID 22987256
[4-(2-acetamido-1-acetyloxyethyl)-2-acetyloxyphenyl] acetate
CID 539820
[4-[(1R)-1-amino-2,2-dimethylpropyl]-2-methoxyphenyl] acetate
CID 171250068
(2S)-2-amino-3-(3,4-diacetyloxyphenyl)-5-(2-methylpentanoyloxy)hexanoic acid
CID 66947988
[5-[(1S,2R)-1-acetamido-2-methyl-3-oxo-3-phenylpropyl]-2-methoxyphenyl] acetate
CID 10737819
(2S)-2-amino-3-(3,4-diacetyloxyphenyl)-4-methyl-5-(2-methylbutanoyloxy)pentanoic acid
CID 66945757
[4-[(1R)-2-[acetyl(methyl)amino]-1-acetyloxyethyl]-2-acetyloxyphenyl] acetate
CID 166690540

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-(3,4-diacetyloxyphenyl)acetic acid?
The IUPAC name of 2-bromo-2-(3,4-diacetyloxyphenyl)acetic acid (CID 14050771) is 2-bromo-2-(3,4-diacetyloxyphenyl)acetic acid.
What is the SMILES notation for 2-bromo-2-(3,4-diacetyloxyphenyl)acetic acid?
The canonical SMILES for 2-bromo-2-(3,4-diacetyloxyphenyl)acetic acid is CC(=O)Oc1ccc(C(Br)C(=O)O)cc1OC(C)=O.
What is the InChIKey of 2-bromo-2-(3,4-diacetyloxyphenyl)acetic acid?
The InChIKey is ORSONBIIQJAGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrO6/c1-6(14)18-9-4-3-8(11(13)12(16)17)5-10(9)19-7(2)15/h3-5,11H,1-2H3,(H,16,17).
What are the key properties of 2-bromo-2-(3,4-diacetyloxyphenyl)acetic acid?
2-bromo-2-(3,4-diacetyloxyphenyl)acetic acid has a molecular weight of 331.12 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-(3,4-diacetyloxyphenyl)acetic acid is sourced from PubChem (CID 14050771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).