3-(2-cyano-4-methoxycarbonylphenyl)propanoic acid

C12H11NO4 — CID 134649245

IUPAC3-(2-cyano-4-methoxycarbonylphenyl)propanoic acid
SMILESCOC(=O)c1ccc(CCC(=O)O)c(C#N)c1
InChIInChI=1S/C12H11NO4/c1-17-12(16)9-3-2-8(4-5-11(14)15)10(6-9)7-13/h2-3,6H,4-5H2,1H3,(H,14,15)
InChIKeyWISOLHLNFVXTFU-UHFFFAOYSA-N
MW233.22 g/mol
LogP1.36
Rot. Bonds4

About 3-(2-cyano-4-methoxycarbonylphenyl)propanoic acid

3-(2-cyano-4-methoxycarbonylphenyl)propanoic acid (PubChem CID 134649245) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is 3-(2-cyano-4-methoxycarbonylphenyl)propanoic acid.

Molecular Properties

Compound Name3-(2-cyano-4-methoxycarbonylphenyl)propanoic acid
PubChem CID134649245
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Name3-(2-cyano-4-methoxycarbonylphenyl)propanoic acid
SMILESCOC(=O)c1ccc(CCC(=O)O)c(C#N)c1
InChIInChI=1S/C12H11NO4/c1-17-12(16)9-3-2-8(4-5-11(14)15)10(6-9)7-13/h2-3,6H,4-5H2,1H3,(H,14,15)
InChIKeyWISOLHLNFVXTFU-UHFFFAOYSA-N
XLogP1.36
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(3-bromopropyl)-3-cyanobenzoate
CID 134649336
dimethyl 2-cyanobenzene-1,4-dicarboxylate
CID 604834
3-(4-methoxycarbonylphenyl)propanoic acid
CID 22716688
3-[2-hydroxy-5-(4-methoxycarbonylbenzoyl)phenyl]propanoic acid
CID 19922000
4-(2-chloro-5-methoxycarbonylphenyl)butanoic acid
CID 167695064
ethane;methyl 4-cyano-3-(methoxymethyl)benzoate
CID 144882044
3-[4-methoxycarbonyl-2-[3-(trifluoromethyl)phenyl]phenyl]propanoic acid
CID 67170979
methyl 3-cyano-4-nitrosobenzoate
CID 144844976
methyl 3-cyano-4-(2-methoxyethoxy)benzoate
CID 163228135
3-(5-cyano-2-hydroxy-4-methoxyphenyl)propanoic acid
CID 117315274
methyl 3,5-dicyano-4-hydroxybenzoate
CID 155291053
3-(4-ethoxycarbonyl-2-methoxyphenyl)propanoic acid
CID 134641089

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyano-4-methoxycarbonylphenyl)propanoic acid?
The IUPAC name of 3-(2-cyano-4-methoxycarbonylphenyl)propanoic acid (CID 134649245) is 3-(2-cyano-4-methoxycarbonylphenyl)propanoic acid.
What is the SMILES notation for 3-(2-cyano-4-methoxycarbonylphenyl)propanoic acid?
The canonical SMILES for 3-(2-cyano-4-methoxycarbonylphenyl)propanoic acid is COC(=O)c1ccc(CCC(=O)O)c(C#N)c1.
What is the InChIKey of 3-(2-cyano-4-methoxycarbonylphenyl)propanoic acid?
The InChIKey is WISOLHLNFVXTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4/c1-17-12(16)9-3-2-8(4-5-11(14)15)10(6-9)7-13/h2-3,6H,4-5H2,1H3,(H,14,15).
What are the key properties of 3-(2-cyano-4-methoxycarbonylphenyl)propanoic acid?
3-(2-cyano-4-methoxycarbonylphenyl)propanoic acid has a molecular weight of 233.22 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyano-4-methoxycarbonylphenyl)propanoic acid is sourced from PubChem (CID 134649245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).