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

C22H16N2O4 — CID 504918

IUPAC4-[3-cyano-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid
SMILESN#Cc1cccc(N(Cc2ccc3ccccc3c2)C(=O)CC(=O)C(=O)O)c1
InChIInChI=1S/C22H16N2O4/c23-13-15-4-3-7-19(11-15)24(21(26)12-20(25)22(27)28)14-16-8-9-17-5-1-2-6-18(17)10-16/h1-11H,12,14H2,(H,27,28)
InChIKeyFCIZAYPTKBIYKH-UHFFFAOYSA-N
MW372.38 g/mol
LogP3.29
Rot. Bonds6

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

4-[3-cyano-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid (PubChem CID 504918) has the molecular formula C22H16N2O4 and a molecular weight of 372.38 g/mol. Its IUPAC name is 4-[3-cyano-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid.

Molecular Properties

Compound Name4-[3-cyano-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid
PubChem CID504918
Molecular FormulaC22H16N2O4
Molecular Weight372.38 g/mol
Exact Mass372.11
IUPAC Name4-[3-cyano-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid
SMILESN#Cc1cccc(N(Cc2ccc3ccccc3c2)C(=O)CC(=O)C(=O)O)c1
InChIInChI=1S/C22H16N2O4/c23-13-15-4-3-7-19(11-15)24(21(26)12-20(25)22(27)28)14-16-8-9-17-5-1-2-6-18(17)10-16/h1-11H,12,14H2,(H,27,28)
InChIKeyFCIZAYPTKBIYKH-UHFFFAOYSA-N
XLogP3.29
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[3-cyano-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid?
The IUPAC name of 4-[3-cyano-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid (CID 504918) is 4-[3-cyano-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid.
What is the SMILES notation for 4-[3-cyano-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid?
The canonical SMILES for 4-[3-cyano-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid is N#Cc1cccc(N(Cc2ccc3ccccc3c2)C(=O)CC(=O)C(=O)O)c1.
What is the InChIKey of 4-[3-cyano-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid?
The InChIKey is FCIZAYPTKBIYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O4/c23-13-15-4-3-7-19(11-15)24(21(26)12-20(25)22(27)28)14-16-8-9-17-5-1-2-6-18(17)10-16/h1-11H,12,14H2,(H,27,28).
What are the key properties of 4-[3-cyano-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid?
4-[3-cyano-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid has a molecular weight of 372.38 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-cyano-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid is sourced from PubChem (CID 504918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).