4-[3,4-dichloro-N-[3-(4-chlorophenyl)propyl]anilino]-2,4-dioxobutanoic acid

C19H16Cl3NO4 — CID 504922

IUPAC4-[3,4-dichloro-N-[3-(4-chlorophenyl)propyl]anilino]-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)N(CCCc1ccc(Cl)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H16Cl3NO4/c20-13-5-3-12(4-6-13)2-1-9-23(18(25)11-17(24)19(26)27)14-7-8-15(21)16(22)10-14/h3-8,10H,1-2,9,11H2,(H,26,27)
InChIKeyBQXTUHMWAFOFLM-UHFFFAOYSA-N
MW428.70 g/mol
LogP4.66
Rot. Bonds8

About 4-[3,4-dichloro-N-[3-(4-chlorophenyl)propyl]anilino]-2,4-dioxobutanoic acid

4-[3,4-dichloro-N-[3-(4-chlorophenyl)propyl]anilino]-2,4-dioxobutanoic acid (PubChem CID 504922) has the molecular formula C19H16Cl3NO4 and a molecular weight of 428.70 g/mol. Its IUPAC name is 4-[3,4-dichloro-N-[3-(4-chlorophenyl)propyl]anilino]-2,4-dioxobutanoic acid.

Molecular Properties

Compound Name4-[3,4-dichloro-N-[3-(4-chlorophenyl)propyl]anilino]-2,4-dioxobutanoic acid
PubChem CID504922
Molecular FormulaC19H16Cl3NO4
Molecular Weight428.70 g/mol
Exact Mass427.01
IUPAC Name4-[3,4-dichloro-N-[3-(4-chlorophenyl)propyl]anilino]-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)N(CCCc1ccc(Cl)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H16Cl3NO4/c20-13-5-3-12(4-6-13)2-1-9-23(18(25)11-17(24)19(26)27)14-7-8-15(21)16(22)10-14/h3-8,10H,1-2,9,11H2,(H,26,27)
InChIKeyBQXTUHMWAFOFLM-UHFFFAOYSA-N
XLogP4.66
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.70
LogP ≤ 54.66
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-[3,4-dichloro-N-[3-(4-chlorophenyl)propyl]anilino]-2,4-dioxobutanoic acid?
The IUPAC name of 4-[3,4-dichloro-N-[3-(4-chlorophenyl)propyl]anilino]-2,4-dioxobutanoic acid (CID 504922) is 4-[3,4-dichloro-N-[3-(4-chlorophenyl)propyl]anilino]-2,4-dioxobutanoic acid.
What is the SMILES notation for 4-[3,4-dichloro-N-[3-(4-chlorophenyl)propyl]anilino]-2,4-dioxobutanoic acid?
The canonical SMILES for 4-[3,4-dichloro-N-[3-(4-chlorophenyl)propyl]anilino]-2,4-dioxobutanoic acid is O=C(O)C(=O)CC(=O)N(CCCc1ccc(Cl)cc1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-[3,4-dichloro-N-[3-(4-chlorophenyl)propyl]anilino]-2,4-dioxobutanoic acid?
The InChIKey is BQXTUHMWAFOFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl3NO4/c20-13-5-3-12(4-6-13)2-1-9-23(18(25)11-17(24)19(26)27)14-7-8-15(21)16(22)10-14/h3-8,10H,1-2,9,11H2,(H,26,27).
What are the key properties of 4-[3,4-dichloro-N-[3-(4-chlorophenyl)propyl]anilino]-2,4-dioxobutanoic acid?
4-[3,4-dichloro-N-[3-(4-chlorophenyl)propyl]anilino]-2,4-dioxobutanoic acid has a molecular weight of 428.70 g/mol, XLogP of 4.66, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,4-dichloro-N-[3-(4-chlorophenyl)propyl]anilino]-2,4-dioxobutanoic acid is sourced from PubChem (CID 504922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).