1-[(3-bromo-4-methoxyphenyl)methyl]-2-oxocyclohexane-1-carboxylic acid

C15H17BrO4 — CID 103574990

IUPAC1-[(3-bromo-4-methoxyphenyl)methyl]-2-oxocyclohexane-1-carboxylic acid
SMILESCOc1ccc(CC2(C(=O)O)CCCCC2=O)cc1Br
InChIInChI=1S/C15H17BrO4/c1-20-12-6-5-10(8-11(12)16)9-15(14(18)19)7-3-2-4-13(15)17/h5-6,8H,2-4,7,9H2,1H3,(H,18,19)
InChIKeyGQMJCPXVFJDTHD-UHFFFAOYSA-N
MW341.20 g/mol
LogP3.21
Rot. Bonds4

About 1-[(3-bromo-4-methoxyphenyl)methyl]-2-oxocyclohexane-1-carboxylic acid

1-[(3-bromo-4-methoxyphenyl)methyl]-2-oxocyclohexane-1-carboxylic acid (PubChem CID 103574990) has the molecular formula C15H17BrO4 and a molecular weight of 341.20 g/mol. Its IUPAC name is 1-[(3-bromo-4-methoxyphenyl)methyl]-2-oxocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(3-bromo-4-methoxyphenyl)methyl]-2-oxocyclohexane-1-carboxylic acid
PubChem CID103574990
Molecular FormulaC15H17BrO4
Molecular Weight341.20 g/mol
Exact Mass340.03
IUPAC Name1-[(3-bromo-4-methoxyphenyl)methyl]-2-oxocyclohexane-1-carboxylic acid
SMILESCOc1ccc(CC2(C(=O)O)CCCCC2=O)cc1Br
InChIInChI=1S/C15H17BrO4/c1-20-12-6-5-10(8-11(12)16)9-15(14(18)19)7-3-2-4-13(15)17/h5-6,8H,2-4,7,9H2,1H3,(H,18,19)
InChIKeyGQMJCPXVFJDTHD-UHFFFAOYSA-N
XLogP3.21
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.20
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-[(3-bromo-4-methoxyphenyl)methyl]-4-oxooxane-3-carboxylic acid
CID 106470035
1-[(3-bromo-4-methoxyphenyl)methyl]-3-ethylcyclohexane-1-carboxylic acid
CID 65403118
methyl 1-[(4-chlorophenyl)methyl]-2-oxocyclohexane-1-carboxylate
CID 5255758
1-[(3-bromo-4-methoxyphenyl)methyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 83079736
1-(3-bromo-4-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 117498388
2-(3-bromo-4-methoxyphenyl)-N-cyclopropylacetamide
CID 110767767
tert-butyl 1-benzyl-2-oxocyclohexane-1-carboxylate
CID 10266125
methyl (1R)-1-[(4-chlorophenyl)methyl]-2-oxocyclopentane-1-carboxylate
CID 7100553
1-[(5-bromo-2-pyridinyl)methyl]-2-oxocyclohexane-1-carboxylic acid
CID 103574974
2-[1-[(3-bromo-4-methoxyphenyl)methylsulfanylmethyl]cyclopropyl]acetic acid
CID 65442319
1-[(3,4-dimethoxyphenyl)methyl]cyclobutane-1-carboxylic acid
CID 79424763
2-(3-bromo-4-methoxyphenyl)-1-(1-methylcyclopentyl)ethanol
CID 115779517

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]-2-oxocyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]-2-oxocyclohexane-1-carboxylic acid (CID 103574990) is 1-[(3-bromo-4-methoxyphenyl)methyl]-2-oxocyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(3-bromo-4-methoxyphenyl)methyl]-2-oxocyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(3-bromo-4-methoxyphenyl)methyl]-2-oxocyclohexane-1-carboxylic acid is COc1ccc(CC2(C(=O)O)CCCCC2=O)cc1Br.
What is the InChIKey of 1-[(3-bromo-4-methoxyphenyl)methyl]-2-oxocyclohexane-1-carboxylic acid?
The InChIKey is GQMJCPXVFJDTHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrO4/c1-20-12-6-5-10(8-11(12)16)9-15(14(18)19)7-3-2-4-13(15)17/h5-6,8H,2-4,7,9H2,1H3,(H,18,19).
What are the key properties of 1-[(3-bromo-4-methoxyphenyl)methyl]-2-oxocyclohexane-1-carboxylic acid?
1-[(3-bromo-4-methoxyphenyl)methyl]-2-oxocyclohexane-1-carboxylic acid has a molecular weight of 341.20 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-methoxyphenyl)methyl]-2-oxocyclohexane-1-carboxylic acid is sourced from PubChem (CID 103574990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).