3-(4-methoxycarbonylphenyl)-2-oxopropanoic acid

C11H10O5 — CID 15044862

IUPAC3-(4-methoxycarbonylphenyl)-2-oxopropanoic acid
SMILESCOC(=O)c1ccc(CC(=O)C(=O)O)cc1
InChIInChI=1S/C11H10O5/c1-16-11(15)8-4-2-7(3-5-8)6-9(12)10(13)14/h2-5H,6H2,1H3,(H,13,14)
InChIKeyIMRLSWXLVOPEAQ-UHFFFAOYSA-N
MW222.20 g/mol
LogP0.67
Rot. Bonds4

About 3-(4-methoxycarbonylphenyl)-2-oxopropanoic acid

3-(4-methoxycarbonylphenyl)-2-oxopropanoic acid (PubChem CID 15044862) has the molecular formula C11H10O5 and a molecular weight of 222.20 g/mol. Its IUPAC name is 3-(4-methoxycarbonylphenyl)-2-oxopropanoic acid.

Molecular Properties

Compound Name3-(4-methoxycarbonylphenyl)-2-oxopropanoic acid
PubChem CID15044862
Molecular FormulaC11H10O5
Molecular Weight222.20 g/mol
Exact Mass222.05
IUPAC Name3-(4-methoxycarbonylphenyl)-2-oxopropanoic acid
SMILESCOC(=O)c1ccc(CC(=O)C(=O)O)cc1
InChIInChI=1S/C11H10O5/c1-16-11(15)8-4-2-7(3-5-8)6-9(12)10(13)14/h2-5H,6H2,1H3,(H,13,14)
InChIKeyIMRLSWXLVOPEAQ-UHFFFAOYSA-N
XLogP0.67
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(4-methoxycarbonylphenyl)-2-oxopropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-methoxycarbonylphenyl)acetic acid
CID 10797879
2-[(4-methoxycarbonylphenyl)methyl]prop-2-enoic acid
CID 57123056
methyl 4-(2-amino-2-sulfanylideneethyl)benzoate
CID 58127823
methyl 4-[3-(4-methoxycarbonylphenyl)propyl]benzoate
CID 4063050
3-(4-methoxycarbonylphenyl)propanoic acid
CID 22716688
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
CID 19938676
3-(4-methoxycarbonylphenyl)propylazanium
CID 154715672
methyl 4-(2-methoxypropyl)benzoate
CID 57294671
2-bromo-3-(4-methoxycarbonylphenyl)propanoic acid
CID 150848084
methyl 4-[2-(difluoromethoxy)-2-oxoethyl]benzoate
CID 68998340
methyl 4-(aminomethyl)benzoate;molecular hydrogen
CID 143345470
[[1-amino-2-(4-methoxycarbonylphenyl)ethylidene]amino]-methylcarbamic acid
CID 175978925

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxycarbonylphenyl)-2-oxopropanoic acid?
The IUPAC name of 3-(4-methoxycarbonylphenyl)-2-oxopropanoic acid (CID 15044862) is 3-(4-methoxycarbonylphenyl)-2-oxopropanoic acid.
What is the SMILES notation for 3-(4-methoxycarbonylphenyl)-2-oxopropanoic acid?
The canonical SMILES for 3-(4-methoxycarbonylphenyl)-2-oxopropanoic acid is COC(=O)c1ccc(CC(=O)C(=O)O)cc1.
What is the InChIKey of 3-(4-methoxycarbonylphenyl)-2-oxopropanoic acid?
The InChIKey is IMRLSWXLVOPEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O5/c1-16-11(15)8-4-2-7(3-5-8)6-9(12)10(13)14/h2-5H,6H2,1H3,(H,13,14).
What are the key properties of 3-(4-methoxycarbonylphenyl)-2-oxopropanoic acid?
3-(4-methoxycarbonylphenyl)-2-oxopropanoic acid has a molecular weight of 222.20 g/mol, XLogP of 0.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxycarbonylphenyl)-2-oxopropanoic acid is sourced from PubChem (CID 15044862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).