4-[N-(naphthalen-1-ylmethyl)anilino]-2,4-dioxobutanoic acid

C21H17NO4 — CID 504940

IUPAC4-[N-(naphthalen-1-ylmethyl)anilino]-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)N(Cc1cccc2ccccc12)c1ccccc1
InChIInChI=1S/C21H17NO4/c23-19(21(25)26)13-20(24)22(17-10-2-1-3-11-17)14-16-9-6-8-15-7-4-5-12-18(15)16/h1-12H,13-14H2,(H,25,26)
InChIKeyNBFZCHHGKHECNV-UHFFFAOYSA-N
MW347.37 g/mol
LogP3.42
Rot. Bonds6

About 4-[N-(naphthalen-1-ylmethyl)anilino]-2,4-dioxobutanoic acid

4-[N-(naphthalen-1-ylmethyl)anilino]-2,4-dioxobutanoic acid (PubChem CID 504940) has the molecular formula C21H17NO4 and a molecular weight of 347.37 g/mol. Its IUPAC name is 4-[N-(naphthalen-1-ylmethyl)anilino]-2,4-dioxobutanoic acid.

Molecular Properties

Compound Name4-[N-(naphthalen-1-ylmethyl)anilino]-2,4-dioxobutanoic acid
PubChem CID504940
Molecular FormulaC21H17NO4
Molecular Weight347.37 g/mol
Exact Mass347.12
IUPAC Name4-[N-(naphthalen-1-ylmethyl)anilino]-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)N(Cc1cccc2ccccc12)c1ccccc1
InChIInChI=1S/C21H17NO4/c23-19(21(25)26)13-20(24)22(17-10-2-1-3-11-17)14-16-9-6-8-15-7-4-5-12-18(15)16/h1-12H,13-14H2,(H,25,26)
InChIKeyNBFZCHHGKHECNV-UHFFFAOYSA-N
XLogP3.42
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 53.42
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

4-(dibenzo[b,f]azocin-5(6H)-yl)-4-oxobutanoic acid
CID 102366591
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-[N-(naphthalen-1-ylmethyl)anilino]-2,4-dioxobutanoic acid?
The IUPAC name of 4-[N-(naphthalen-1-ylmethyl)anilino]-2,4-dioxobutanoic acid (CID 504940) is 4-[N-(naphthalen-1-ylmethyl)anilino]-2,4-dioxobutanoic acid.
What is the SMILES notation for 4-[N-(naphthalen-1-ylmethyl)anilino]-2,4-dioxobutanoic acid?
The canonical SMILES for 4-[N-(naphthalen-1-ylmethyl)anilino]-2,4-dioxobutanoic acid is O=C(O)C(=O)CC(=O)N(Cc1cccc2ccccc12)c1ccccc1.
What is the InChIKey of 4-[N-(naphthalen-1-ylmethyl)anilino]-2,4-dioxobutanoic acid?
The InChIKey is NBFZCHHGKHECNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO4/c23-19(21(25)26)13-20(24)22(17-10-2-1-3-11-17)14-16-9-6-8-15-7-4-5-12-18(15)16/h1-12H,13-14H2,(H,25,26).
What are the key properties of 4-[N-(naphthalen-1-ylmethyl)anilino]-2,4-dioxobutanoic acid?
4-[N-(naphthalen-1-ylmethyl)anilino]-2,4-dioxobutanoic acid has a molecular weight of 347.37 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-(naphthalen-1-ylmethyl)anilino]-2,4-dioxobutanoic acid is sourced from PubChem (CID 504940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).