2-(2,4-dichloroanilino)-4-oxo-4-phenylbutanoate

C16H12Cl2NO3- — CID 78468136

IUPAC2-(2,4-dichloroanilino)-4-oxo-4-phenylbutanoate
SMILESO=C(CC(Nc1ccc(Cl)cc1Cl)C(=O)[O-])c1ccccc1
InChIInChI=1S/C16H13Cl2NO3/c17-11-6-7-13(12(18)8-11)19-14(16(21)22)9-15(20)10-4-2-1-3-5-10/h1-8,14,19H,9H2,(H,21,22)/p-1
InChIKeyROXPXIRBZRKPJV-UHFFFAOYSA-M
MW337.18 g/mol
LogP2.80
Rot. Bonds6

About 2-(2,4-dichloroanilino)-4-oxo-4-phenylbutanoate

2-(2,4-dichloroanilino)-4-oxo-4-phenylbutanoate (PubChem CID 78468136) has the molecular formula C16H12Cl2NO3- and a molecular weight of 337.18 g/mol. Its IUPAC name is 2-(2,4-dichloroanilino)-4-oxo-4-phenylbutanoate.

Molecular Properties

Compound Name2-(2,4-dichloroanilino)-4-oxo-4-phenylbutanoate
PubChem CID78468136
Molecular FormulaC16H12Cl2NO3-
Molecular Weight337.18 g/mol
Exact Mass336.02
IUPAC Name2-(2,4-dichloroanilino)-4-oxo-4-phenylbutanoate
SMILESO=C(CC(Nc1ccc(Cl)cc1Cl)C(=O)[O-])c1ccccc1
InChIInChI=1S/C16H13Cl2NO3/c17-11-6-7-13(12(18)8-11)19-14(16(21)22)9-15(20)10-4-2-1-3-5-10/h1-8,14,19H,9H2,(H,21,22)/p-1
InChIKeyROXPXIRBZRKPJV-UHFFFAOYSA-M
XLogP2.80
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.18
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichloroanilino)-4-oxo-4-phenylbutanoate?
The IUPAC name of 2-(2,4-dichloroanilino)-4-oxo-4-phenylbutanoate (CID 78468136) is 2-(2,4-dichloroanilino)-4-oxo-4-phenylbutanoate.
What is the SMILES notation for 2-(2,4-dichloroanilino)-4-oxo-4-phenylbutanoate?
The canonical SMILES for 2-(2,4-dichloroanilino)-4-oxo-4-phenylbutanoate is O=C(CC(Nc1ccc(Cl)cc1Cl)C(=O)[O-])c1ccccc1.
What is the InChIKey of 2-(2,4-dichloroanilino)-4-oxo-4-phenylbutanoate?
The InChIKey is ROXPXIRBZRKPJV-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H13Cl2NO3/c17-11-6-7-13(12(18)8-11)19-14(16(21)22)9-15(20)10-4-2-1-3-5-10/h1-8,14,19H,9H2,(H,21,22)/p-1.
What are the key properties of 2-(2,4-dichloroanilino)-4-oxo-4-phenylbutanoate?
2-(2,4-dichloroanilino)-4-oxo-4-phenylbutanoate has a molecular weight of 337.18 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichloroanilino)-4-oxo-4-phenylbutanoate is sourced from PubChem (CID 78468136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).