2-(4-chloro-3-methoxyphenyl)-2-oxoacetic acid

C9H7ClO4 — CID 131014896

IUPAC2-(4-chloro-3-methoxyphenyl)-2-oxoacetic acid
SMILESCOc1cc(C(=O)C(=O)O)ccc1Cl
InChIInChI=1S/C9H7ClO4/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4H,1H3,(H,12,13)
InChIKeyPVGPWKWHWJNSOT-UHFFFAOYSA-N
MW214.60 g/mol
LogP1.62
Rot. Bonds3

About 2-(4-chloro-3-methoxyphenyl)-2-oxoacetic acid

2-(4-chloro-3-methoxyphenyl)-2-oxoacetic acid (PubChem CID 131014896) has the molecular formula C9H7ClO4 and a molecular weight of 214.60 g/mol. Its IUPAC name is 2-(4-chloro-3-methoxyphenyl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(4-chloro-3-methoxyphenyl)-2-oxoacetic acid
PubChem CID131014896
Molecular FormulaC9H7ClO4
Molecular Weight214.60 g/mol
Exact Mass214.00
IUPAC Name2-(4-chloro-3-methoxyphenyl)-2-oxoacetic acid
SMILESCOc1cc(C(=O)C(=O)O)ccc1Cl
InChIInChI=1S/C9H7ClO4/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4H,1H3,(H,12,13)
InChIKeyPVGPWKWHWJNSOT-UHFFFAOYSA-N
XLogP1.62
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.60
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-chloro-3-methoxyphenyl)ethanone
CID 18699227
2-(4-bromo-3-methoxyphenyl)-2-oxoacetic acid
CID 146888636
(Z)-1-(4-chloro-3-methoxyphenyl)-2-ethylbut-2-en-1-one
CID 103447312
(4-chloro-3-methoxyphenyl)-cyclopropylmethanone
CID 79700352
2-(5-chloro-4-methoxy-2-methylphenyl)-2-oxoacetic acid
CID 82288292
(2S)-2-[(4-chloro-3-methoxybenzoyl)amino]propanoic acid
CID 120525982
2-[(4-chloro-3-methoxybenzoyl)amino]propanoic acid
CID 120523671
1-(4-chloro-3-methoxyphenyl)pentan-1-one
CID 79701046
(4-chloro-3-methoxyphenyl)-(2,6-difluorophenyl)methanone
CID 79697438
(4-chloro-3-methoxyphenyl)-(2-methoxy-5-methylphenyl)methanone
CID 115781862
(4-chloro-3-methoxyphenyl)-(2,4-difluoro-5-methylphenyl)methanone
CID 115781836
(4-chloro-3-methoxyphenyl)-(3-chlorothiophen-2-yl)methanone
CID 115781749

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-methoxyphenyl)-2-oxoacetic acid?
The IUPAC name of 2-(4-chloro-3-methoxyphenyl)-2-oxoacetic acid (CID 131014896) is 2-(4-chloro-3-methoxyphenyl)-2-oxoacetic acid.
What is the SMILES notation for 2-(4-chloro-3-methoxyphenyl)-2-oxoacetic acid?
The canonical SMILES for 2-(4-chloro-3-methoxyphenyl)-2-oxoacetic acid is COc1cc(C(=O)C(=O)O)ccc1Cl.
What is the InChIKey of 2-(4-chloro-3-methoxyphenyl)-2-oxoacetic acid?
The InChIKey is PVGPWKWHWJNSOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClO4/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4H,1H3,(H,12,13).
What are the key properties of 2-(4-chloro-3-methoxyphenyl)-2-oxoacetic acid?
2-(4-chloro-3-methoxyphenyl)-2-oxoacetic acid has a molecular weight of 214.60 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-methoxyphenyl)-2-oxoacetic acid is sourced from PubChem (CID 131014896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).