4-[3-[(4-chlorophenyl)methylamino]phenyl]-4-hydroxy-2-oxobutanoic acid

C17H16ClNO4 — CID 46843533

IUPAC4-[3-[(4-chlorophenyl)methylamino]phenyl]-4-hydroxy-2-oxobutanoic acid
SMILESO=C(O)C(=O)CC(O)c1cccc(NCc2ccc(Cl)cc2)c1
InChIInChI=1S/C17H16ClNO4/c18-13-6-4-11(5-7-13)10-19-14-3-1-2-12(8-14)15(20)9-16(21)17(22)23/h1-8,15,19-20H,9-10H2,(H,22,23)
InChIKeyWNZHRDWZXGPQMY-UHFFFAOYSA-N
MW333.77 g/mol
LogP3.03
Rot. Bonds7

About 4-[3-[(4-chlorophenyl)methylamino]phenyl]-4-hydroxy-2-oxobutanoic acid

4-[3-[(4-chlorophenyl)methylamino]phenyl]-4-hydroxy-2-oxobutanoic acid (PubChem CID 46843533) has the molecular formula C17H16ClNO4 and a molecular weight of 333.77 g/mol. Its IUPAC name is 4-[3-[(4-chlorophenyl)methylamino]phenyl]-4-hydroxy-2-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-[(4-chlorophenyl)methylamino]phenyl]-4-hydroxy-2-oxobutanoic acid
PubChem CID46843533
Molecular FormulaC17H16ClNO4
Molecular Weight333.77 g/mol
Exact Mass333.08
IUPAC Name4-[3-[(4-chlorophenyl)methylamino]phenyl]-4-hydroxy-2-oxobutanoic acid
SMILESO=C(O)C(=O)CC(O)c1cccc(NCc2ccc(Cl)cc2)c1
InChIInChI=1S/C17H16ClNO4/c18-13-6-4-11(5-7-13)10-19-14-3-1-2-12(8-14)15(20)9-16(21)17(22)23/h1-8,15,19-20H,9-10H2,(H,22,23)
InChIKeyWNZHRDWZXGPQMY-UHFFFAOYSA-N
XLogP3.03
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.77
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-[3-(benzylamino)phenyl]butan-1-ol
CID 90045597
3-[(4-chlorophenyl)methylamino]benzenesulfonic acid
CID 12852935
N-[(4-chlorophenyl)methyl]-3-methylaniline
CID 15533172
4-[(4-chlorophenyl)methylamino]-N-phenylpyridine-2-carboxamide
CID 109211886
2-[4-[(4-chlorophenyl)methylamino]phenyl]-N-hydroxy-2-phenylacetamide
CID 25155891
3-(3-chlorophenyl)-3-hydroxypropanoate
CID 19770450
N-(3-acetamidophenyl)-4-[(4-chlorophenyl)methylamino]pyridine-2-carboxamide
CID 109211921
4-[(3,4-dichloroanilino)methyl]benzoic acid
CID 62216410
3-butan-2-yloxy-N-[(4-chlorophenyl)methyl]aniline
CID 54802725
4-[(4-chlorophenyl)methylamino]-N-(3-fluorophenyl)pyridine-2-carboxamide
CID 109211927
4-[(3,4-dichloroanilino)methyl]benzamide
CID 28577960
N-(3-acetylphenyl)-4-[(4-chlorophenyl)methylamino]pyridine-2-carboxamide
CID 109211919

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-chlorophenyl)methylamino]phenyl]-4-hydroxy-2-oxobutanoic acid?
The IUPAC name of 4-[3-[(4-chlorophenyl)methylamino]phenyl]-4-hydroxy-2-oxobutanoic acid (CID 46843533) is 4-[3-[(4-chlorophenyl)methylamino]phenyl]-4-hydroxy-2-oxobutanoic acid.
What is the SMILES notation for 4-[3-[(4-chlorophenyl)methylamino]phenyl]-4-hydroxy-2-oxobutanoic acid?
The canonical SMILES for 4-[3-[(4-chlorophenyl)methylamino]phenyl]-4-hydroxy-2-oxobutanoic acid is O=C(O)C(=O)CC(O)c1cccc(NCc2ccc(Cl)cc2)c1.
What is the InChIKey of 4-[3-[(4-chlorophenyl)methylamino]phenyl]-4-hydroxy-2-oxobutanoic acid?
The InChIKey is WNZHRDWZXGPQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO4/c18-13-6-4-11(5-7-13)10-19-14-3-1-2-12(8-14)15(20)9-16(21)17(22)23/h1-8,15,19-20H,9-10H2,(H,22,23).
What are the key properties of 4-[3-[(4-chlorophenyl)methylamino]phenyl]-4-hydroxy-2-oxobutanoic acid?
4-[3-[(4-chlorophenyl)methylamino]phenyl]-4-hydroxy-2-oxobutanoic acid has a molecular weight of 333.77 g/mol, XLogP of 3.03, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4-chlorophenyl)methylamino]phenyl]-4-hydroxy-2-oxobutanoic acid is sourced from PubChem (CID 46843533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).