2-(3-bromo-4-methoxyphenyl)-2-(1-hydroxycyclohexyl)acetic acid

C15H19BrO4 — CID 68854196

IUPAC2-(3-bromo-4-methoxyphenyl)-2-(1-hydroxycyclohexyl)acetic acid
SMILESCOc1ccc(C(C(=O)O)C2(O)CCCCC2)cc1Br
InChIInChI=1S/C15H19BrO4/c1-20-12-6-5-10(9-11(12)16)13(14(17)18)15(19)7-3-2-4-8-15/h5-6,9,13,19H,2-4,7-8H2,1H3,(H,17,18)
InChIKeyRFAVVUUOJOKONU-UHFFFAOYSA-N
MW343.22 g/mol
LogP3.32
Rot. Bonds4

About 2-(3-bromo-4-methoxyphenyl)-2-(1-hydroxycyclohexyl)acetic acid

2-(3-bromo-4-methoxyphenyl)-2-(1-hydroxycyclohexyl)acetic acid (PubChem CID 68854196) has the molecular formula C15H19BrO4 and a molecular weight of 343.22 g/mol. Its IUPAC name is 2-(3-bromo-4-methoxyphenyl)-2-(1-hydroxycyclohexyl)acetic acid.

Molecular Properties

Compound Name2-(3-bromo-4-methoxyphenyl)-2-(1-hydroxycyclohexyl)acetic acid
PubChem CID68854196
Molecular FormulaC15H19BrO4
Molecular Weight343.22 g/mol
Exact Mass342.05
IUPAC Name2-(3-bromo-4-methoxyphenyl)-2-(1-hydroxycyclohexyl)acetic acid
SMILESCOc1ccc(C(C(=O)O)C2(O)CCCCC2)cc1Br
InChIInChI=1S/C15H19BrO4/c1-20-12-6-5-10(9-11(12)16)13(14(17)18)15(19)7-3-2-4-8-15/h5-6,9,13,19H,2-4,7-8H2,1H3,(H,17,18)
InChIKeyRFAVVUUOJOKONU-UHFFFAOYSA-N
XLogP3.32
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-bromo-4-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 117498388
(2S)-2-(4-fluorophenyl)-2-(1-hydroxycyclohexyl)acetic acid
CID 129389781
1-[(3-bromo-4-methoxyphenyl)-(methylamino)methyl]cyclopropane-1-carboxylic acid
CID 116958147
(2S)-2-(1-hydroxycyclohexyl)-2-(4-trimethylsilylphenyl)acetic acid
CID 125466602
2-(3-chlorophenyl)-2-(1-hydroxycyclohexyl)acetic acid
CID 68853928
[1-[(3-bromo-4-methoxyphenyl)-(methylamino)methyl]cyclobutyl]methanol
CID 116959023
3-(3-bromo-4-methoxyphenyl)-3-(dimethylamino)-2-methylpropanoic acid
CID 116908055
2-[acetyl(cyclopropyl)amino]-2-(3-bromo-4-methoxyphenyl)acetic acid
CID 63703990
3-(3-bromo-4-methoxyphenyl)butanoic acid
CID 82049975
2-(1-hydroxycyclohexyl)-2-[4-(trifluoromethoxy)phenyl]acetic acid
CID 68852749
methyl 2-(3-bromo-4-methoxyphenyl)-2-hydroxyacetate
CID 62214467
(1R)-1-(3-bromo-4-methoxyphenyl)ethanamine
CID 7047696

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-methoxyphenyl)-2-(1-hydroxycyclohexyl)acetic acid?
The IUPAC name of 2-(3-bromo-4-methoxyphenyl)-2-(1-hydroxycyclohexyl)acetic acid (CID 68854196) is 2-(3-bromo-4-methoxyphenyl)-2-(1-hydroxycyclohexyl)acetic acid.
What is the SMILES notation for 2-(3-bromo-4-methoxyphenyl)-2-(1-hydroxycyclohexyl)acetic acid?
The canonical SMILES for 2-(3-bromo-4-methoxyphenyl)-2-(1-hydroxycyclohexyl)acetic acid is COc1ccc(C(C(=O)O)C2(O)CCCCC2)cc1Br.
What is the InChIKey of 2-(3-bromo-4-methoxyphenyl)-2-(1-hydroxycyclohexyl)acetic acid?
The InChIKey is RFAVVUUOJOKONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrO4/c1-20-12-6-5-10(9-11(12)16)13(14(17)18)15(19)7-3-2-4-8-15/h5-6,9,13,19H,2-4,7-8H2,1H3,(H,17,18).
What are the key properties of 2-(3-bromo-4-methoxyphenyl)-2-(1-hydroxycyclohexyl)acetic acid?
2-(3-bromo-4-methoxyphenyl)-2-(1-hydroxycyclohexyl)acetic acid has a molecular weight of 343.22 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-methoxyphenyl)-2-(1-hydroxycyclohexyl)acetic acid is sourced from PubChem (CID 68854196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).