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

C15H19ClO4 — CID 114392547

IUPAC2-[(3-chloro-4-methoxyphenyl)-hydroxymethyl]-4-methylcyclopentane-1-carboxylic acid
SMILESCOc1ccc(C(O)C2CC(C)CC2C(=O)O)cc1Cl
InChIInChI=1S/C15H19ClO4/c1-8-5-10(11(6-8)15(18)19)14(17)9-3-4-13(20-2)12(16)7-9/h3-4,7-8,10-11,14,17H,5-6H2,1-2H3,(H,18,19)
InChIKeyKGMZYDHHUDHOGI-UHFFFAOYSA-N
MW298.77 g/mol
LogP3.13
Rot. Bonds4

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

2-[(3-chloro-4-methoxyphenyl)-hydroxymethyl]-4-methylcyclopentane-1-carboxylic acid (PubChem CID 114392547) has the molecular formula C15H19ClO4 and a molecular weight of 298.77 g/mol. Its IUPAC name is 2-[(3-chloro-4-methoxyphenyl)-hydroxymethyl]-4-methylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(3-chloro-4-methoxyphenyl)-hydroxymethyl]-4-methylcyclopentane-1-carboxylic acid
PubChem CID114392547
Molecular FormulaC15H19ClO4
Molecular Weight298.77 g/mol
Exact Mass298.10
IUPAC Name2-[(3-chloro-4-methoxyphenyl)-hydroxymethyl]-4-methylcyclopentane-1-carboxylic acid
SMILESCOc1ccc(C(O)C2CC(C)CC2C(=O)O)cc1Cl
InChIInChI=1S/C15H19ClO4/c1-8-5-10(11(6-8)15(18)19)14(17)9-3-4-13(20-2)12(16)7-9/h3-4,7-8,10-11,14,17H,5-6H2,1-2H3,(H,18,19)
InChIKeyKGMZYDHHUDHOGI-UHFFFAOYSA-N
XLogP3.13
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 ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-methoxyphenyl)-hydroxymethyl]-4-methylcyclopentane-1-carboxylic acid?
The IUPAC name of 2-[(3-chloro-4-methoxyphenyl)-hydroxymethyl]-4-methylcyclopentane-1-carboxylic acid (CID 114392547) is 2-[(3-chloro-4-methoxyphenyl)-hydroxymethyl]-4-methylcyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-[(3-chloro-4-methoxyphenyl)-hydroxymethyl]-4-methylcyclopentane-1-carboxylic acid?
The canonical SMILES for 2-[(3-chloro-4-methoxyphenyl)-hydroxymethyl]-4-methylcyclopentane-1-carboxylic acid is COc1ccc(C(O)C2CC(C)CC2C(=O)O)cc1Cl.
What is the InChIKey of 2-[(3-chloro-4-methoxyphenyl)-hydroxymethyl]-4-methylcyclopentane-1-carboxylic acid?
The InChIKey is KGMZYDHHUDHOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClO4/c1-8-5-10(11(6-8)15(18)19)14(17)9-3-4-13(20-2)12(16)7-9/h3-4,7-8,10-11,14,17H,5-6H2,1-2H3,(H,18,19).
What are the key properties of 2-[(3-chloro-4-methoxyphenyl)-hydroxymethyl]-4-methylcyclopentane-1-carboxylic acid?
2-[(3-chloro-4-methoxyphenyl)-hydroxymethyl]-4-methylcyclopentane-1-carboxylic acid has a molecular weight of 298.77 g/mol, XLogP of 3.13, 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]-4-methylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 114392547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).