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

C17H23BrO3 — CID 65403118

IUPAC1-[(3-bromo-4-methoxyphenyl)methyl]-3-ethylcyclohexane-1-carboxylic acid
SMILESCCC1CCCC(Cc2ccc(OC)c(Br)c2)(C(=O)O)C1
InChIInChI=1S/C17H23BrO3/c1-3-12-5-4-8-17(10-12,16(19)20)11-13-6-7-15(21-2)14(18)9-13/h6-7,9,12H,3-5,8,10-11H2,1-2H3,(H,19,20)
InChIKeyVKJCOMAEWWTCDO-UHFFFAOYSA-N
MW355.27 g/mol
LogP4.67
Rot. Bonds5

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

1-[(3-bromo-4-methoxyphenyl)methyl]-3-ethylcyclohexane-1-carboxylic acid (PubChem CID 65403118) has the molecular formula C17H23BrO3 and a molecular weight of 355.27 g/mol. Its IUPAC name is 1-[(3-bromo-4-methoxyphenyl)methyl]-3-ethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(3-bromo-4-methoxyphenyl)methyl]-3-ethylcyclohexane-1-carboxylic acid
PubChem CID65403118
Molecular FormulaC17H23BrO3
Molecular Weight355.27 g/mol
Exact Mass354.08
IUPAC Name1-[(3-bromo-4-methoxyphenyl)methyl]-3-ethylcyclohexane-1-carboxylic acid
SMILESCCC1CCCC(Cc2ccc(OC)c(Br)c2)(C(=O)O)C1
InChIInChI=1S/C17H23BrO3/c1-3-12-5-4-8-17(10-12,16(19)20)11-13-6-7-15(21-2)14(18)9-13/h6-7,9,12H,3-5,8,10-11H2,1-2H3,(H,19,20)
InChIKeyVKJCOMAEWWTCDO-UHFFFAOYSA-N
XLogP4.67
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.27
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3-bromo-4-methoxyphenyl)methyl]-3-ethylcyclopentan-1-ol
CID 64514304
1-[(2-bromo-4-fluorophenyl)methyl]-3-ethylcyclohexane-1-carboxylic acid
CID 65401281
1-[(3,4-dimethoxyphenyl)methyl]cyclobutane-1-carboxylic acid
CID 79424763
1-[(3-ethyl-4-methoxyphenyl)methyl]cyclopentane-1-carboxylic acid
CID 82090827
[1-[(3-bromo-4-methoxyphenyl)methyl]-4-ethylcyclohexyl]methanamine
CID 65395564
1-[(3-bromo-4-methoxyphenyl)methyl]-4-ethylcyclohexane-1-carbonitrile
CID 65394935
1-[(3-bromo-4-methoxyphenyl)methyl]-2-oxocyclohexane-1-carboxylic acid
CID 103574990
1-[(3-chloro-4-fluorophenyl)methyl]-3-ethylcyclopentane-1-carboxylic acid
CID 103041924
3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]cyclohexan-1-ol
CID 65149488
3-ethyl-1-[(4-propan-2-ylphenyl)methyl]cyclopentane-1-carboxylic acid
CID 65409274
2-(3-bromo-4-methoxyphenyl)-1-cyclobutylethanone
CID 64982207
2-(3-bromo-4-methoxyphenyl)-N-cyclopropylacetamide
CID 110767767

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]-3-ethylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]-3-ethylcyclohexane-1-carboxylic acid (CID 65403118) is 1-[(3-bromo-4-methoxyphenyl)methyl]-3-ethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(3-bromo-4-methoxyphenyl)methyl]-3-ethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(3-bromo-4-methoxyphenyl)methyl]-3-ethylcyclohexane-1-carboxylic acid is CCC1CCCC(Cc2ccc(OC)c(Br)c2)(C(=O)O)C1.
What is the InChIKey of 1-[(3-bromo-4-methoxyphenyl)methyl]-3-ethylcyclohexane-1-carboxylic acid?
The InChIKey is VKJCOMAEWWTCDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrO3/c1-3-12-5-4-8-17(10-12,16(19)20)11-13-6-7-15(21-2)14(18)9-13/h6-7,9,12H,3-5,8,10-11H2,1-2H3,(H,19,20).
What are the key properties of 1-[(3-bromo-4-methoxyphenyl)methyl]-3-ethylcyclohexane-1-carboxylic acid?
1-[(3-bromo-4-methoxyphenyl)methyl]-3-ethylcyclohexane-1-carboxylic acid has a molecular weight of 355.27 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-methoxyphenyl)methyl]-3-ethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 65403118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).