4-[N-[(3,4-dichlorophenyl)methyl]anilino]-2,4-dioxobutanoic acid

C17H13Cl2NO4 — CID 504937

IUPAC4-[N-[(3,4-dichlorophenyl)methyl]anilino]-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)N(Cc1ccc(Cl)c(Cl)c1)c1ccccc1
InChIInChI=1S/C17H13Cl2NO4/c18-13-7-6-11(8-14(13)19)10-20(12-4-2-1-3-5-12)16(22)9-15(21)17(23)24/h1-8H,9-10H2,(H,23,24)
InChIKeyJBHZTLRRQQDQQR-UHFFFAOYSA-N
MW366.20 g/mol
LogP3.57
Rot. Bonds6

About 4-[N-[(3,4-dichlorophenyl)methyl]anilino]-2,4-dioxobutanoic acid

4-[N-[(3,4-dichlorophenyl)methyl]anilino]-2,4-dioxobutanoic acid (PubChem CID 504937) has the molecular formula C17H13Cl2NO4 and a molecular weight of 366.20 g/mol. Its IUPAC name is 4-[N-[(3,4-dichlorophenyl)methyl]anilino]-2,4-dioxobutanoic acid.

Molecular Properties

Compound Name4-[N-[(3,4-dichlorophenyl)methyl]anilino]-2,4-dioxobutanoic acid
PubChem CID504937
Molecular FormulaC17H13Cl2NO4
Molecular Weight366.20 g/mol
Exact Mass365.02
IUPAC Name4-[N-[(3,4-dichlorophenyl)methyl]anilino]-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)N(Cc1ccc(Cl)c(Cl)c1)c1ccccc1
InChIInChI=1S/C17H13Cl2NO4/c18-13-7-6-11(8-14(13)19)10-20(12-4-2-1-3-5-12)16(22)9-15(21)17(23)24/h1-8H,9-10H2,(H,23,24)
InChIKeyJBHZTLRRQQDQQR-UHFFFAOYSA-N
XLogP3.57
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.20
LogP ≤ 53.57
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-[(3,4-dichlorophenyl)methyl]anilino]-2,4-dioxobutanoic acid?
The IUPAC name of 4-[N-[(3,4-dichlorophenyl)methyl]anilino]-2,4-dioxobutanoic acid (CID 504937) is 4-[N-[(3,4-dichlorophenyl)methyl]anilino]-2,4-dioxobutanoic acid.
What is the SMILES notation for 4-[N-[(3,4-dichlorophenyl)methyl]anilino]-2,4-dioxobutanoic acid?
The canonical SMILES for 4-[N-[(3,4-dichlorophenyl)methyl]anilino]-2,4-dioxobutanoic acid is O=C(O)C(=O)CC(=O)N(Cc1ccc(Cl)c(Cl)c1)c1ccccc1.
What is the InChIKey of 4-[N-[(3,4-dichlorophenyl)methyl]anilino]-2,4-dioxobutanoic acid?
The InChIKey is JBHZTLRRQQDQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2NO4/c18-13-7-6-11(8-14(13)19)10-20(12-4-2-1-3-5-12)16(22)9-15(21)17(23)24/h1-8H,9-10H2,(H,23,24).
What are the key properties of 4-[N-[(3,4-dichlorophenyl)methyl]anilino]-2,4-dioxobutanoic acid?
4-[N-[(3,4-dichlorophenyl)methyl]anilino]-2,4-dioxobutanoic acid has a molecular weight of 366.20 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-[(3,4-dichlorophenyl)methyl]anilino]-2,4-dioxobutanoic acid is sourced from PubChem (CID 504937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).