3-chloro-4-[(1-hydroxycyclohexyl)methoxy]benzoic acid

C14H17ClO4 — CID 65208131

IUPAC3-chloro-4-[(1-hydroxycyclohexyl)methoxy]benzoic acid
SMILESO=C(O)c1ccc(OCC2(O)CCCCC2)c(Cl)c1
InChIInChI=1S/C14H17ClO4/c15-11-8-10(13(16)17)4-5-12(11)19-9-14(18)6-2-1-3-7-14/h4-5,8,18H,1-3,6-7,9H2,(H,16,17)
InChIKeyLIBRKYTXQNLQNA-UHFFFAOYSA-N
MW284.74 g/mol
LogP3.11
Rot. Bonds4

About 3-chloro-4-[(1-hydroxycyclohexyl)methoxy]benzoic acid

3-chloro-4-[(1-hydroxycyclohexyl)methoxy]benzoic acid (PubChem CID 65208131) has the molecular formula C14H17ClO4 and a molecular weight of 284.74 g/mol. Its IUPAC name is 3-chloro-4-[(1-hydroxycyclohexyl)methoxy]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[(1-hydroxycyclohexyl)methoxy]benzoic acid
PubChem CID65208131
Molecular FormulaC14H17ClO4
Molecular Weight284.74 g/mol
Exact Mass284.08
IUPAC Name3-chloro-4-[(1-hydroxycyclohexyl)methoxy]benzoic acid
SMILESO=C(O)c1ccc(OCC2(O)CCCCC2)c(Cl)c1
InChIInChI=1S/C14H17ClO4/c15-11-8-10(13(16)17)4-5-12(11)19-9-14(18)6-2-1-3-7-14/h4-5,8,18H,1-3,6-7,9H2,(H,16,17)
InChIKeyLIBRKYTXQNLQNA-UHFFFAOYSA-N
XLogP3.11
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(1-hydroxycyclohexyl)methoxy]-3-nitrobenzoic acid
CID 65213761
3-chloro-4-[2-(cyclobutylamino)-2-oxoethoxy]benzoic acid
CID 146171644
3-chloro-4-[2-(methylamino)-2-oxoethoxy]benzoic acid
CID 60693388
2-(2-chloro-4-fluorophenoxy)-N-[(1-hydroxycyclohexyl)methyl]acetamide
CID 64868038
3,5-dibromo-4-[(1-hydroxycyclopentyl)methoxy]benzoic acid
CID 107738643
1-[(4-bromo-2,5-dichlorophenoxy)methyl]cyclohexan-1-ol
CID 107659884
3-chloro-4-(4-methoxybutoxy)benzoic acid
CID 104646800
1-[4-[(1-hydroxycyclopentyl)methoxy]-3-methylphenyl]ethanone
CID 112548755
3-chloro-4-phenylmethoxybenzoic acid;hydrochloride
CID 67898851
3-chloro-4-[2-(4-fluorophenoxy)ethoxy]benzoic acid
CID 45418727
3-chloro-4-[2-oxo-2-(prop-2-enylamino)ethoxy]benzoic acid
CID 45303892
1-[(2,4-dibromophenoxy)methyl]cyclohexan-1-ol
CID 65213548

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(1-hydroxycyclohexyl)methoxy]benzoic acid?
The IUPAC name of 3-chloro-4-[(1-hydroxycyclohexyl)methoxy]benzoic acid (CID 65208131) is 3-chloro-4-[(1-hydroxycyclohexyl)methoxy]benzoic acid.
What is the SMILES notation for 3-chloro-4-[(1-hydroxycyclohexyl)methoxy]benzoic acid?
The canonical SMILES for 3-chloro-4-[(1-hydroxycyclohexyl)methoxy]benzoic acid is O=C(O)c1ccc(OCC2(O)CCCCC2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(1-hydroxycyclohexyl)methoxy]benzoic acid?
The InChIKey is LIBRKYTXQNLQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO4/c15-11-8-10(13(16)17)4-5-12(11)19-9-14(18)6-2-1-3-7-14/h4-5,8,18H,1-3,6-7,9H2,(H,16,17).
What are the key properties of 3-chloro-4-[(1-hydroxycyclohexyl)methoxy]benzoic acid?
3-chloro-4-[(1-hydroxycyclohexyl)methoxy]benzoic acid has a molecular weight of 284.74 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(1-hydroxycyclohexyl)methoxy]benzoic acid is sourced from PubChem (CID 65208131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).