4-[4-benzyl-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid

C28H23NO4 — CID 504907

IUPAC4-[4-benzyl-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)N(Cc1ccc2ccccc2c1)c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C28H23NO4/c30-26(28(32)33)18-27(31)29(19-22-10-13-23-8-4-5-9-24(23)17-22)25-14-11-21(12-15-25)16-20-6-2-1-3-7-20/h1-15,17H,16,18-19H2,(H,32,33)
InChIKeyGKRSXYDDMNPFRA-UHFFFAOYSA-N
MW437.50 g/mol
LogP5.01
Rot. Bonds8

About 4-[4-benzyl-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid

4-[4-benzyl-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid (PubChem CID 504907) has the molecular formula C28H23NO4 and a molecular weight of 437.50 g/mol. Its IUPAC name is 4-[4-benzyl-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid.

Molecular Properties

Compound Name4-[4-benzyl-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid
PubChem CID504907
Molecular FormulaC28H23NO4
Molecular Weight437.50 g/mol
Exact Mass437.16
IUPAC Name4-[4-benzyl-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)N(Cc1ccc2ccccc2c1)c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C28H23NO4/c30-26(28(32)33)18-27(31)29(19-22-10-13-23-8-4-5-9-24(23)17-22)25-14-11-21(12-15-25)16-20-6-2-1-3-7-20/h1-15,17H,16,18-19H2,(H,32,33)
InChIKeyGKRSXYDDMNPFRA-UHFFFAOYSA-N
XLogP5.01
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.50
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-4-(4-naphthalen-2-ylanilino)-4-oxobutanoic acid
CID 71450917
N-(3-Fluoro-benzyl)-N-naphthalen-2-ylmethyl-2-oxo-succinamic acid
CID 504905
N-Naphthalen-2-ylmethyl-2-oxo-N-(2-trifluoromethyl-phenyl)-succinamic acid
CID 504908
3-Fluoro-N-naphthalen-2-ylmethyl-2-oxo-N-phenyl-succinamic acid
CID 504947
Butanoic acid, 4-[(2-naphthalenylmethyl)[3-(trifluoromethyl)phenyl]amino]-2,4-dioxo-, 1,1-dimethylethyl ester
CID 505562
tert-Butyl 3-fluoro-4-[(2-naphthylmethyl)(phenyl)amino]-2,4-dioxobutanoate
CID 505601
N-[3-(2,4-Difluoro-phenyl)-allyl]-N-naphthalen-2-ylmethyl-2-oxo-succinamic acid
CID 6478532
N-Naphthalen-2-ylmethyl-2-oxo-N-(3-trifluoromethyl-phenyl)-succinamic acid
CID 504900
4-[3-(2,4-Difluorophenyl)propyl-(2-naphthylmethyl)amino]-2,4-dioxo-butanoic acid
CID 504932
N-(3,5-Bis-trifluoromethyl-phenyl)-N-naphthalen-2-ylmethyl-2-oxo-succinamic acid
CID 504941
tert-butyl 4-[N-(2-naphthylmethyl)-3,5-bis(trifluoromethyl)anilino]-2,4-dioxo-butanoate
CID 505590
2,4-dioxo-4-[N-(3-phenylpropyl)anilino]butanoic acid
CID 504882

Frequently Asked Questions

What is the IUPAC name of 4-[4-benzyl-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid?
The IUPAC name of 4-[4-benzyl-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid (CID 504907) is 4-[4-benzyl-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid.
What is the SMILES notation for 4-[4-benzyl-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid?
The canonical SMILES for 4-[4-benzyl-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid is O=C(O)C(=O)CC(=O)N(Cc1ccc2ccccc2c1)c1ccc(Cc2ccccc2)cc1.
What is the InChIKey of 4-[4-benzyl-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid?
The InChIKey is GKRSXYDDMNPFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23NO4/c30-26(28(32)33)18-27(31)29(19-22-10-13-23-8-4-5-9-24(23)17-22)25-14-11-21(12-15-25)16-20-6-2-1-3-7-20/h1-15,17H,16,18-19H2,(H,32,33).
What are the key properties of 4-[4-benzyl-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid?
4-[4-benzyl-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid has a molecular weight of 437.50 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-benzyl-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid is sourced from PubChem (CID 504907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).