2-(2,3-dichloroanilino)-4-oxo-4-phenylbutanoic acid

C16H13Cl2NO3 — CID 2931685

IUPAC2-(2,3-dichloroanilino)-4-oxo-4-phenylbutanoic acid
SMILESO=C(CC(Nc1cccc(Cl)c1Cl)C(=O)O)c1ccccc1
InChIInChI=1S/C16H13Cl2NO3/c17-11-7-4-8-12(15(11)18)19-13(16(21)22)9-14(20)10-5-2-1-3-6-10/h1-8,13,19H,9H2,(H,21,22)
InChIKeyDKFMYTUWVPWBLF-UHFFFAOYSA-N
MW338.19 g/mol
LogP4.13
Rot. Bonds6

About 2-(2,3-dichloroanilino)-4-oxo-4-phenylbutanoic acid

2-(2,3-dichloroanilino)-4-oxo-4-phenylbutanoic acid (PubChem CID 2931685) has the molecular formula C16H13Cl2NO3 and a molecular weight of 338.19 g/mol. Its IUPAC name is 2-(2,3-dichloroanilino)-4-oxo-4-phenylbutanoic acid.

Molecular Properties

Compound Name2-(2,3-dichloroanilino)-4-oxo-4-phenylbutanoic acid
PubChem CID2931685
Molecular FormulaC16H13Cl2NO3
Molecular Weight338.19 g/mol
Exact Mass337.03
IUPAC Name2-(2,3-dichloroanilino)-4-oxo-4-phenylbutanoic acid
SMILESO=C(CC(Nc1cccc(Cl)c1Cl)C(=O)O)c1ccccc1
InChIInChI=1S/C16H13Cl2NO3/c17-11-7-4-8-12(15(11)18)19-13(16(21)22)9-14(20)10-5-2-1-3-6-10/h1-8,13,19H,9H2,(H,21,22)
InChIKeyDKFMYTUWVPWBLF-UHFFFAOYSA-N
XLogP4.13
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.19
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dichloroanilino)-4-oxo-4-phenylbutanoic acid?
The IUPAC name of 2-(2,3-dichloroanilino)-4-oxo-4-phenylbutanoic acid (CID 2931685) is 2-(2,3-dichloroanilino)-4-oxo-4-phenylbutanoic acid.
What is the SMILES notation for 2-(2,3-dichloroanilino)-4-oxo-4-phenylbutanoic acid?
The canonical SMILES for 2-(2,3-dichloroanilino)-4-oxo-4-phenylbutanoic acid is O=C(CC(Nc1cccc(Cl)c1Cl)C(=O)O)c1ccccc1.
What is the InChIKey of 2-(2,3-dichloroanilino)-4-oxo-4-phenylbutanoic acid?
The InChIKey is DKFMYTUWVPWBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2NO3/c17-11-7-4-8-12(15(11)18)19-13(16(21)22)9-14(20)10-5-2-1-3-6-10/h1-8,13,19H,9H2,(H,21,22).
What are the key properties of 2-(2,3-dichloroanilino)-4-oxo-4-phenylbutanoic acid?
2-(2,3-dichloroanilino)-4-oxo-4-phenylbutanoic acid has a molecular weight of 338.19 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dichloroanilino)-4-oxo-4-phenylbutanoic acid is sourced from PubChem (CID 2931685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).