4-[5-(3-chlorophenyl)-3-hydroxy-2-pyridinyl]-N,N-dimethyl-4-oxobutanamide;4-[5-(3-chlorophenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoic acid

C32H29Cl2N3O7 — CID 161264557

About 4-[5-(3-chlorophenyl)-3-hydroxy-2-pyridinyl]-N,N-dimethyl-4-oxobutanamide;4-[5-(3-chlorophenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoic acid

4-[5-(3-chlorophenyl)-3-hydroxy-2-pyridinyl]-N,N-dimethyl-4-oxobutanamide;4-[5-(3-chlorophenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoic acid (PubChem CID 161264557) has the molecular formula C32H29Cl2N3O7 and a molecular weight of 638.50 g/mol. Its IUPAC name is 4-[5-(3-chlorophenyl)-3-hydroxy-2-pyridinyl]-N,N-dimethyl-4-oxobutanamide;4-[5-(3-chlorophenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[5-(3-chlorophenyl)-3-hydroxy-2-pyridinyl]-N,N-dimethyl-4-oxobutanamide;4-[5-(3-chlorophenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoic acid
• PubChem CID: 161264557
• Molecular Formula: C32H29Cl2N3O7
• Molecular Weight: 638.50 g/mol
• Exact Mass: 637.14
• IUPAC Name: 4-[5-(3-chlorophenyl)-3-hydroxy-2-pyridinyl]-N,N-dimethyl-4-oxobutanamide;4-[5-(3-chlorophenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoic acid
• SMILES: CN(C)C(=O)CCC(=O)c1ncc(-c2cccc(Cl)c2)cc1O.O=C(O)CCC(=O)c1ncc(-c2cccc(Cl)c2)cc1O
• InChI: InChI=1S/C17H17ClN2O3.C15H12ClNO4/c1-20(2)16(23)7-6-14(21)17-15(22)9-12(10-19-17)11-4-3-5-13(18)8-11;16-11-3-1-2-9(6-11)10-7-13(19)15(17-8-10)12(18)4-5-14(20)21/h3-5,8-10,22H,6-7H2,1-2H3;1-3,6-8,19H,4-5H2,(H,20,21)
• InChIKey: VCZQYYMITVRPBT-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 157.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.50
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-chlorophenyl)-3-hydroxy-2-pyridinyl]-N,N-dimethyl-4-oxobutanamide;4-[5-(3-chlorophenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoic acid?

The IUPAC name of 4-[5-(3-chlorophenyl)-3-hydroxy-2-pyridinyl]-N,N-dimethyl-4-oxobutanamide;4-[5-(3-chlorophenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoic acid (CID 161264557) is 4-[5-(3-chlorophenyl)-3-hydroxy-2-pyridinyl]-N,N-dimethyl-4-oxobutanamide;4-[5-(3-chlorophenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoic acid.

What is the SMILES notation for 4-[5-(3-chlorophenyl)-3-hydroxy-2-pyridinyl]-N,N-dimethyl-4-oxobutanamide;4-[5-(3-chlorophenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoic acid?

The canonical SMILES for 4-[5-(3-chlorophenyl)-3-hydroxy-2-pyridinyl]-N,N-dimethyl-4-oxobutanamide;4-[5-(3-chlorophenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoic acid is CN(C)C(=O)CCC(=O)c1ncc(-c2cccc(Cl)c2)cc1O.O=C(O)CCC(=O)c1ncc(-c2cccc(Cl)c2)cc1O.

What is the InChIKey of 4-[5-(3-chlorophenyl)-3-hydroxy-2-pyridinyl]-N,N-dimethyl-4-oxobutanamide;4-[5-(3-chlorophenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoic acid?

The InChIKey is VCZQYYMITVRPBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O3.C15H12ClNO4/c1-20(2)16(23)7-6-14(21)17-15(22)9-12(10-19-17)11-4-3-5-13(18)8-11;16-11-3-1-2-9(6-11)10-7-13(19)15(17-8-10)12(18)4-5-14(20)21/h3-5,8-10,22H,6-7H2,1-2H3;1-3,6-8,19H,4-5H2,(H,20,21).

What are the key properties of 4-[5-(3-chlorophenyl)-3-hydroxy-2-pyridinyl]-N,N-dimethyl-4-oxobutanamide;4-[5-(3-chlorophenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoic acid?

4-[5-(3-chlorophenyl)-3-hydroxy-2-pyridinyl]-N,N-dimethyl-4-oxobutanamide;4-[5-(3-chlorophenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoic acid has a molecular weight of 638.50 g/mol, XLogP of 6.31, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(3-chlorophenyl)-3-hydroxy-2-pyridinyl]-N,N-dimethyl-4-oxobutanamide;4-[5-(3-chlorophenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoic acid is sourced from PubChem (CID 161264557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).