4-[N-(naphthalen-2-ylmethyl)-3-phenylanilino]-2,4-dioxobutanoic acid

C27H21NO4 — CID 504911

IUPAC4-[N-(naphthalen-2-ylmethyl)-3-phenylanilino]-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)N(Cc1ccc2ccccc2c1)c1cccc(-c2ccccc2)c1
InChIInChI=1S/C27H21NO4/c29-25(27(31)32)17-26(30)28(18-19-13-14-21-9-4-5-10-22(21)15-19)24-12-6-11-23(16-24)20-7-2-1-3-8-20/h1-16H,17-18H2,(H,31,32)
InChIKeyVHPLOUJNESSOSK-UHFFFAOYSA-N
MW423.47 g/mol
LogP5.08
Rot. Bonds7

About 4-[N-(naphthalen-2-ylmethyl)-3-phenylanilino]-2,4-dioxobutanoic acid

4-[N-(naphthalen-2-ylmethyl)-3-phenylanilino]-2,4-dioxobutanoic acid (PubChem CID 504911) has the molecular formula C27H21NO4 and a molecular weight of 423.47 g/mol. Its IUPAC name is 4-[N-(naphthalen-2-ylmethyl)-3-phenylanilino]-2,4-dioxobutanoic acid.

Molecular Properties

Compound Name4-[N-(naphthalen-2-ylmethyl)-3-phenylanilino]-2,4-dioxobutanoic acid
PubChem CID504911
Molecular FormulaC27H21NO4
Molecular Weight423.47 g/mol
Exact Mass423.15
IUPAC Name4-[N-(naphthalen-2-ylmethyl)-3-phenylanilino]-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)N(Cc1ccc2ccccc2c1)c1cccc(-c2ccccc2)c1
InChIInChI=1S/C27H21NO4/c29-25(27(31)32)17-26(30)28(18-19-13-14-21-9-4-5-10-22(21)15-19)24-12-6-11-23(16-24)20-7-2-1-3-8-20/h1-16H,17-18H2,(H,31,32)
InChIKeyVHPLOUJNESSOSK-UHFFFAOYSA-N
XLogP5.08
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.47
LogP ≤ 55.08
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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Frequently Asked Questions

What is the IUPAC name of 4-[N-(naphthalen-2-ylmethyl)-3-phenylanilino]-2,4-dioxobutanoic acid?
The IUPAC name of 4-[N-(naphthalen-2-ylmethyl)-3-phenylanilino]-2,4-dioxobutanoic acid (CID 504911) is 4-[N-(naphthalen-2-ylmethyl)-3-phenylanilino]-2,4-dioxobutanoic acid.
What is the SMILES notation for 4-[N-(naphthalen-2-ylmethyl)-3-phenylanilino]-2,4-dioxobutanoic acid?
The canonical SMILES for 4-[N-(naphthalen-2-ylmethyl)-3-phenylanilino]-2,4-dioxobutanoic acid is O=C(O)C(=O)CC(=O)N(Cc1ccc2ccccc2c1)c1cccc(-c2ccccc2)c1.
What is the InChIKey of 4-[N-(naphthalen-2-ylmethyl)-3-phenylanilino]-2,4-dioxobutanoic acid?
The InChIKey is VHPLOUJNESSOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21NO4/c29-25(27(31)32)17-26(30)28(18-19-13-14-21-9-4-5-10-22(21)15-19)24-12-6-11-23(16-24)20-7-2-1-3-8-20/h1-16H,17-18H2,(H,31,32).
What are the key properties of 4-[N-(naphthalen-2-ylmethyl)-3-phenylanilino]-2,4-dioxobutanoic acid?
4-[N-(naphthalen-2-ylmethyl)-3-phenylanilino]-2,4-dioxobutanoic acid has a molecular weight of 423.47 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-(naphthalen-2-ylmethyl)-3-phenylanilino]-2,4-dioxobutanoic acid is sourced from PubChem (CID 504911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).