4-[3-[(3-chlorophenyl)carbamoyl]anilino]-4-oxobutanoic acid

C17H15ClN2O4 — CID 722094

IUPAC4-[3-[(3-chlorophenyl)carbamoyl]anilino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1cccc(C(=O)Nc2cccc(Cl)c2)c1
InChIInChI=1S/C17H15ClN2O4/c18-12-4-2-6-14(10-12)20-17(24)11-3-1-5-13(9-11)19-15(21)7-8-16(22)23/h1-6,9-10H,7-8H2,(H,19,21)(H,20,24)(H,22,23)
InChIKeyPSCRNIQGBCBXPU-UHFFFAOYSA-N
MW346.77 g/mol
LogP3.40
Rot. Bonds6

About 4-[3-[(3-chlorophenyl)carbamoyl]anilino]-4-oxobutanoic acid

4-[3-[(3-chlorophenyl)carbamoyl]anilino]-4-oxobutanoic acid (PubChem CID 722094) has the molecular formula C17H15ClN2O4 and a molecular weight of 346.77 g/mol. Its IUPAC name is 4-[3-[(3-chlorophenyl)carbamoyl]anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-[(3-chlorophenyl)carbamoyl]anilino]-4-oxobutanoic acid
PubChem CID722094
Molecular FormulaC17H15ClN2O4
Molecular Weight346.77 g/mol
Exact Mass346.07
IUPAC Name4-[3-[(3-chlorophenyl)carbamoyl]anilino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1cccc(C(=O)Nc2cccc(Cl)c2)c1
InChIInChI=1S/C17H15ClN2O4/c18-12-4-2-6-14(10-12)20-17(24)11-3-1-5-13(9-11)19-15(21)7-8-16(22)23/h1-6,9-10H,7-8H2,(H,19,21)(H,20,24)(H,22,23)
InChIKeyPSCRNIQGBCBXPU-UHFFFAOYSA-N
XLogP3.40
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.77
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3-chlorophenyl)carbamoyl]anilino]-4-oxobutanoic acid?
The IUPAC name of 4-[3-[(3-chlorophenyl)carbamoyl]anilino]-4-oxobutanoic acid (CID 722094) is 4-[3-[(3-chlorophenyl)carbamoyl]anilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-[(3-chlorophenyl)carbamoyl]anilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[3-[(3-chlorophenyl)carbamoyl]anilino]-4-oxobutanoic acid is O=C(O)CCC(=O)Nc1cccc(C(=O)Nc2cccc(Cl)c2)c1.
What is the InChIKey of 4-[3-[(3-chlorophenyl)carbamoyl]anilino]-4-oxobutanoic acid?
The InChIKey is PSCRNIQGBCBXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O4/c18-12-4-2-6-14(10-12)20-17(24)11-3-1-5-13(9-11)19-15(21)7-8-16(22)23/h1-6,9-10H,7-8H2,(H,19,21)(H,20,24)(H,22,23).
What are the key properties of 4-[3-[(3-chlorophenyl)carbamoyl]anilino]-4-oxobutanoic acid?
4-[3-[(3-chlorophenyl)carbamoyl]anilino]-4-oxobutanoic acid has a molecular weight of 346.77 g/mol, XLogP of 3.40, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3-chlorophenyl)carbamoyl]anilino]-4-oxobutanoic acid is sourced from PubChem (CID 722094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).