2-(3-chloro-4-methylanilino)-4-oxo-4-phenylbutanoic acid

C17H16ClNO3 — CID 3828962

IUPAC2-(3-chloro-4-methylanilino)-4-oxo-4-phenylbutanoic acid
SMILESCc1ccc(NC(CC(=O)c2ccccc2)C(=O)O)cc1Cl
InChIInChI=1S/C17H16ClNO3/c1-11-7-8-13(9-14(11)18)19-15(17(21)22)10-16(20)12-5-3-2-4-6-12/h2-9,15,19H,10H2,1H3,(H,21,22)
InChIKeyCWDARYKLTKILHM-UHFFFAOYSA-N
MW317.77 g/mol
LogP3.79
Rot. Bonds6

About 2-(3-chloro-4-methylanilino)-4-oxo-4-phenylbutanoic acid

2-(3-chloro-4-methylanilino)-4-oxo-4-phenylbutanoic acid (PubChem CID 3828962) has the molecular formula C17H16ClNO3 and a molecular weight of 317.77 g/mol. Its IUPAC name is 2-(3-chloro-4-methylanilino)-4-oxo-4-phenylbutanoic acid.

Molecular Properties

Compound Name2-(3-chloro-4-methylanilino)-4-oxo-4-phenylbutanoic acid
PubChem CID3828962
Molecular FormulaC17H16ClNO3
Molecular Weight317.77 g/mol
Exact Mass317.08
IUPAC Name2-(3-chloro-4-methylanilino)-4-oxo-4-phenylbutanoic acid
SMILESCc1ccc(NC(CC(=O)c2ccccc2)C(=O)O)cc1Cl
InChIInChI=1S/C17H16ClNO3/c1-11-7-8-13(9-14(11)18)19-15(17(21)22)10-16(20)12-5-3-2-4-6-12/h2-9,15,19H,10H2,1H3,(H,21,22)
InChIKeyCWDARYKLTKILHM-UHFFFAOYSA-N
XLogP3.79
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.77
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methylanilino)-4-oxo-4-phenylbutanoic acid?
The IUPAC name of 2-(3-chloro-4-methylanilino)-4-oxo-4-phenylbutanoic acid (CID 3828962) is 2-(3-chloro-4-methylanilino)-4-oxo-4-phenylbutanoic acid.
What is the SMILES notation for 2-(3-chloro-4-methylanilino)-4-oxo-4-phenylbutanoic acid?
The canonical SMILES for 2-(3-chloro-4-methylanilino)-4-oxo-4-phenylbutanoic acid is Cc1ccc(NC(CC(=O)c2ccccc2)C(=O)O)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-methylanilino)-4-oxo-4-phenylbutanoic acid?
The InChIKey is CWDARYKLTKILHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO3/c1-11-7-8-13(9-14(11)18)19-15(17(21)22)10-16(20)12-5-3-2-4-6-12/h2-9,15,19H,10H2,1H3,(H,21,22).
What are the key properties of 2-(3-chloro-4-methylanilino)-4-oxo-4-phenylbutanoic acid?
2-(3-chloro-4-methylanilino)-4-oxo-4-phenylbutanoic acid has a molecular weight of 317.77 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methylanilino)-4-oxo-4-phenylbutanoic acid is sourced from PubChem (CID 3828962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).