2-chloro-2-(4-methoxyphenyl)-3-oxo-3-phenylpropanoic acid

C16H13ClO4 — CID 175409188

IUPAC2-chloro-2-(4-methoxyphenyl)-3-oxo-3-phenylpropanoic acid
SMILESCOc1ccc(C(Cl)(C(=O)O)C(=O)c2ccccc2)cc1
InChIInChI=1S/C16H13ClO4/c1-21-13-9-7-12(8-10-13)16(17,15(19)20)14(18)11-5-3-2-4-6-11/h2-10H,1H3,(H,19,20)
InChIKeyPEGVDDCTENMJRM-UHFFFAOYSA-N
MW304.73 g/mol
LogP3.10
Rot. Bonds5

About 2-chloro-2-(4-methoxyphenyl)-3-oxo-3-phenylpropanoic acid

2-chloro-2-(4-methoxyphenyl)-3-oxo-3-phenylpropanoic acid (PubChem CID 175409188) has the molecular formula C16H13ClO4 and a molecular weight of 304.73 g/mol. Its IUPAC name is 2-chloro-2-(4-methoxyphenyl)-3-oxo-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-chloro-2-(4-methoxyphenyl)-3-oxo-3-phenylpropanoic acid
PubChem CID175409188
Molecular FormulaC16H13ClO4
Molecular Weight304.73 g/mol
Exact Mass304.05
IUPAC Name2-chloro-2-(4-methoxyphenyl)-3-oxo-3-phenylpropanoic acid
SMILESCOc1ccc(C(Cl)(C(=O)O)C(=O)c2ccccc2)cc1
InChIInChI=1S/C16H13ClO4/c1-21-13-9-7-12(8-10-13)16(17,15(19)20)14(18)11-5-3-2-4-6-11/h2-10H,1H3,(H,19,20)
InChIKeyPEGVDDCTENMJRM-UHFFFAOYSA-N
XLogP3.10
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.73
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-2,3-dihydroxy-2,3-bis(4-methoxybenzoyl)butanedioic acid
CID 66875563
2-hydroxy-1,2-bis(4-methoxyphenyl)-3-phenylpropan-1-one
CID 12559074
2-bromo-1,2-bis(4-methoxyphenyl)propan-1-one
CID 129261159
1-hydroxy-1-(4-methoxyphenyl)-1-phenylpropan-2-one
CID 141100176
1-(4-methoxyphenyl)-1,2,2-triphenylethane-1,2-diol
CID 70611668
2-(4-methoxyphenyl)-2-(5-methylfuran-2-yl)-1,2-diphenylethanone
CID 102309823
[4-[1,1-dimethoxy-2-(4-methoxyphenyl)-2-oxoethyl]phenyl]-diphenylsulfanium
CID 153448773
2-chloro-2-methoxy-1-phenylpropan-1-one
CID 89336045
(2S,3R)-2,3-dihydroxy-2-(4-methoxybenzoyl)butanedioic acid
CID 175754688
anisole;2,2,2-trifluoroacetic acid
CID 66633105
3-benzoyl-1-(4-tert-butylphenyl)-2-(4-methoxybenzoyl)-4-(4-propan-2-ylphenyl)butane-1,4-dione
CID 67265752
1-methoxy-4-[2-(4-methoxyphenyl)propan-2-yl]benzene;terephthalic acid
CID 22421309

Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-(4-methoxyphenyl)-3-oxo-3-phenylpropanoic acid?
The IUPAC name of 2-chloro-2-(4-methoxyphenyl)-3-oxo-3-phenylpropanoic acid (CID 175409188) is 2-chloro-2-(4-methoxyphenyl)-3-oxo-3-phenylpropanoic acid.
What is the SMILES notation for 2-chloro-2-(4-methoxyphenyl)-3-oxo-3-phenylpropanoic acid?
The canonical SMILES for 2-chloro-2-(4-methoxyphenyl)-3-oxo-3-phenylpropanoic acid is COc1ccc(C(Cl)(C(=O)O)C(=O)c2ccccc2)cc1.
What is the InChIKey of 2-chloro-2-(4-methoxyphenyl)-3-oxo-3-phenylpropanoic acid?
The InChIKey is PEGVDDCTENMJRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClO4/c1-21-13-9-7-12(8-10-13)16(17,15(19)20)14(18)11-5-3-2-4-6-11/h2-10H,1H3,(H,19,20).
What are the key properties of 2-chloro-2-(4-methoxyphenyl)-3-oxo-3-phenylpropanoic acid?
2-chloro-2-(4-methoxyphenyl)-3-oxo-3-phenylpropanoic acid has a molecular weight of 304.73 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-(4-methoxyphenyl)-3-oxo-3-phenylpropanoic acid is sourced from PubChem (CID 175409188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).