2-[(3-chloro-4-methoxyphenyl)-hydroxymethyl]cyclohexane-1-carboxylic acid

C15H19ClO4 — CID 43131153

IUPAC2-[(3-chloro-4-methoxyphenyl)-hydroxymethyl]cyclohexane-1-carboxylic acid
SMILESCOc1ccc(C(O)C2CCCCC2C(=O)O)cc1Cl
InChIInChI=1S/C15H19ClO4/c1-20-13-7-6-9(8-12(13)16)14(17)10-4-2-3-5-11(10)15(18)19/h6-8,10-11,14,17H,2-5H2,1H3,(H,18,19)
InChIKeyGNLAVYWWYGHGCT-UHFFFAOYSA-N
MW298.77 g/mol
LogP3.27
Rot. Bonds4

About 2-[(3-chloro-4-methoxyphenyl)-hydroxymethyl]cyclohexane-1-carboxylic acid

2-[(3-chloro-4-methoxyphenyl)-hydroxymethyl]cyclohexane-1-carboxylic acid (PubChem CID 43131153) has the molecular formula C15H19ClO4 and a molecular weight of 298.77 g/mol. Its IUPAC name is 2-[(3-chloro-4-methoxyphenyl)-hydroxymethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(3-chloro-4-methoxyphenyl)-hydroxymethyl]cyclohexane-1-carboxylic acid
PubChem CID43131153
Molecular FormulaC15H19ClO4
Molecular Weight298.77 g/mol
Exact Mass298.10
IUPAC Name2-[(3-chloro-4-methoxyphenyl)-hydroxymethyl]cyclohexane-1-carboxylic acid
SMILESCOc1ccc(C(O)C2CCCCC2C(=O)O)cc1Cl
InChIInChI=1S/C15H19ClO4/c1-20-13-7-6-9(8-12(13)16)14(17)10-4-2-3-5-11(10)15(18)19/h6-8,10-11,14,17H,2-5H2,1H3,(H,18,19)
InChIKeyGNLAVYWWYGHGCT-UHFFFAOYSA-N
XLogP3.27
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-chloro-4-methoxyphenyl)-hydroxymethyl]-4-methylcyclopentane-1-carboxylic acid
CID 114392547
2-[hydroxy-(4-methoxy-3-methylphenyl)methyl]cyclopentane-1-carboxylic acid
CID 113361275
(3-chloro-4-methoxyphenyl)-cycloheptylmethanol
CID 62590019
(3-chloro-4-methoxyphenyl)-(3-methylcyclohexyl)methanol
CID 65026372
2-[(4-chlorophenyl)-hydroxymethyl]cyclopentane-1-carboxylic acid
CID 103979671
(3-chloro-4-methoxyphenyl)-(4-methylpiperidin-2-yl)methanol
CID 65026762
(3-chloro-4-methoxyphenyl)-(1,1-dioxothiolan-3-yl)methanol
CID 64904786
2-(4-chloro-3-methoxyphenyl)cycloheptane-1-carboxylic acid
CID 81021525
(4-chloro-3-methoxyphenyl)-cyclopentylmethanol
CID 79699326
3-(3-chloro-4-methoxyphenyl)-3-hydroxy-2-methylpropanoic acid
CID 65026320
1-(3-chloro-4-methoxyphenyl)-2-methylpyrrolidine-3-carboxylic acid
CID 117022263
(3-chloro-4-methoxyphenyl)-(3-ethylcyclohexyl)methanol
CID 65026921

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-methoxyphenyl)-hydroxymethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[(3-chloro-4-methoxyphenyl)-hydroxymethyl]cyclohexane-1-carboxylic acid (CID 43131153) is 2-[(3-chloro-4-methoxyphenyl)-hydroxymethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[(3-chloro-4-methoxyphenyl)-hydroxymethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[(3-chloro-4-methoxyphenyl)-hydroxymethyl]cyclohexane-1-carboxylic acid is COc1ccc(C(O)C2CCCCC2C(=O)O)cc1Cl.
What is the InChIKey of 2-[(3-chloro-4-methoxyphenyl)-hydroxymethyl]cyclohexane-1-carboxylic acid?
The InChIKey is GNLAVYWWYGHGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClO4/c1-20-13-7-6-9(8-12(13)16)14(17)10-4-2-3-5-11(10)15(18)19/h6-8,10-11,14,17H,2-5H2,1H3,(H,18,19).
What are the key properties of 2-[(3-chloro-4-methoxyphenyl)-hydroxymethyl]cyclohexane-1-carboxylic acid?
2-[(3-chloro-4-methoxyphenyl)-hydroxymethyl]cyclohexane-1-carboxylic acid has a molecular weight of 298.77 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-methoxyphenyl)-hydroxymethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 43131153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).