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

C21H16ClNO4 — CID 90687865

IUPAC4-[4-chloro-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)N(Cc1ccc2ccccc2c1)c1ccc(Cl)cc1
InChIInChI=1S/C21H16ClNO4/c22-17-7-9-18(10-8-17)23(20(25)12-19(24)21(26)27)13-14-5-6-15-3-1-2-4-16(15)11-14/h1-11H,12-13H2,(H,26,27)
InChIKeyASOPQRBCQMKBMW-UHFFFAOYSA-N
MW381.82 g/mol
LogP4.07
Rot. Bonds6

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

4-[4-chloro-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid (PubChem CID 90687865) has the molecular formula C21H16ClNO4 and a molecular weight of 381.82 g/mol. Its IUPAC name is 4-[4-chloro-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid.

Molecular Properties

Compound Name4-[4-chloro-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid
PubChem CID90687865
Molecular FormulaC21H16ClNO4
Molecular Weight381.82 g/mol
Exact Mass381.08
IUPAC Name4-[4-chloro-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)N(Cc1ccc2ccccc2c1)c1ccc(Cl)cc1
InChIInChI=1S/C21H16ClNO4/c22-17-7-9-18(10-8-17)23(20(25)12-19(24)21(26)27)13-14-5-6-15-3-1-2-4-16(15)11-14/h1-11H,12-13H2,(H,26,27)
InChIKeyASOPQRBCQMKBMW-UHFFFAOYSA-N
XLogP4.07
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.82
LogP ≤ 54.07
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-[4-chloro-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid?
The IUPAC name of 4-[4-chloro-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid (CID 90687865) is 4-[4-chloro-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid.
What is the SMILES notation for 4-[4-chloro-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid?
The canonical SMILES for 4-[4-chloro-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid is O=C(O)C(=O)CC(=O)N(Cc1ccc2ccccc2c1)c1ccc(Cl)cc1.
What is the InChIKey of 4-[4-chloro-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid?
The InChIKey is ASOPQRBCQMKBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClNO4/c22-17-7-9-18(10-8-17)23(20(25)12-19(24)21(26)27)13-14-5-6-15-3-1-2-4-16(15)11-14/h1-11H,12-13H2,(H,26,27).
What are the key properties of 4-[4-chloro-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid?
4-[4-chloro-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid has a molecular weight of 381.82 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid is sourced from PubChem (CID 90687865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).