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

C19H16Cl2FNO4 — CID 142214461

IUPAC4-[3,4-dichloro-N-[3-(4-fluorophenyl)propyl]anilino]-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)N(CCCc1ccc(F)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H16Cl2FNO4/c20-15-8-7-14(10-16(15)21)23(18(25)11-17(24)19(26)27)9-1-2-12-3-5-13(22)6-4-12/h3-8,10H,1-2,9,11H2,(H,26,27)
InChIKeyZBHVUQKEOUYVEI-UHFFFAOYSA-N
MW412.24 g/mol
LogP4.14
Rot. Bonds8

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

4-[3,4-dichloro-N-[3-(4-fluorophenyl)propyl]anilino]-2,4-dioxobutanoic acid (PubChem CID 142214461) has the molecular formula C19H16Cl2FNO4 and a molecular weight of 412.24 g/mol. Its IUPAC name is 4-[3,4-dichloro-N-[3-(4-fluorophenyl)propyl]anilino]-2,4-dioxobutanoic acid.

Molecular Properties

Compound Name4-[3,4-dichloro-N-[3-(4-fluorophenyl)propyl]anilino]-2,4-dioxobutanoic acid
PubChem CID142214461
Molecular FormulaC19H16Cl2FNO4
Molecular Weight412.24 g/mol
Exact Mass411.04
IUPAC Name4-[3,4-dichloro-N-[3-(4-fluorophenyl)propyl]anilino]-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)N(CCCc1ccc(F)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H16Cl2FNO4/c20-15-8-7-14(10-16(15)21)23(18(25)11-17(24)19(26)27)9-1-2-12-3-5-13(22)6-4-12/h3-8,10H,1-2,9,11H2,(H,26,27)
InChIKeyZBHVUQKEOUYVEI-UHFFFAOYSA-N
XLogP4.14
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.24
LogP ≤ 54.14
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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Related Compounds

4-[3,4-dichloro-N-[3-(2,4-difluorophenyl)propyl]anilino]-2,4-dioxo-butanoic acid
CID 504933
tert-butyl 4-[3,4-dichloro-N-[3-(4-fluorophenyl)propyl]anilino]-2,4-dioxo-butanoate
CID 505577
tert-butyl 4-[3,4-dichloro-N-[3-(2,4-difluorophenyl)propyl]anilino]-2,4-dioxo-butanoate
CID 505582
N-(3,4-Dichloro-phenyl)-N-[3-(2,4-difluoro-phenyl)-allyl]-2-oxo-succinamic acid
CID 6478531
tert-butyl 4-(3,4-dichloro-N-[(E)-3-(2,4-difluorophenyl)allyl]anilino)-2,4-dioxo-butanoate
CID 6478558
(Z)-4-[3,4-dichloro-N-[(4-fluorophenyl)methyl]anilino]-2-hydroxy-4-oxobut-2-enoic acid
CID 60115065
4-[3,4-dichloro-N-[(4-fluorophenyl)methyl]anilino]-2-hydroxy-4-oxobut-2-enoic acid
CID 69773938
4-[4-[(3,4-Dichlorophenyl)-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]carbamoyl]piperidin-1-yl]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
CID 87726963
4-[4-[(3,4-Dichlorophenyl)-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]carbamoyl]piperidin-1-yl]-4-oxobutanoic acid
CID 87726964
4-[4-chloro-N-[(4-fluorophenyl)methyl]anilino]-2,4-dioxobutanoic acid
CID 90709874
methyl 4-[3,4-dichloro-N-[(4-fluorophenyl)methyl]anilino]-2,4-dioxobutanoate
CID 91055942
4-[4-fluoro-N-[(4-fluorophenyl)methyl]anilino]-2,4-dioxobutanoic acid
CID 91164233

Frequently Asked Questions

What is the IUPAC name of 4-[3,4-dichloro-N-[3-(4-fluorophenyl)propyl]anilino]-2,4-dioxobutanoic acid?
The IUPAC name of 4-[3,4-dichloro-N-[3-(4-fluorophenyl)propyl]anilino]-2,4-dioxobutanoic acid (CID 142214461) is 4-[3,4-dichloro-N-[3-(4-fluorophenyl)propyl]anilino]-2,4-dioxobutanoic acid.
What is the SMILES notation for 4-[3,4-dichloro-N-[3-(4-fluorophenyl)propyl]anilino]-2,4-dioxobutanoic acid?
The canonical SMILES for 4-[3,4-dichloro-N-[3-(4-fluorophenyl)propyl]anilino]-2,4-dioxobutanoic acid is O=C(O)C(=O)CC(=O)N(CCCc1ccc(F)cc1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-[3,4-dichloro-N-[3-(4-fluorophenyl)propyl]anilino]-2,4-dioxobutanoic acid?
The InChIKey is ZBHVUQKEOUYVEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2FNO4/c20-15-8-7-14(10-16(15)21)23(18(25)11-17(24)19(26)27)9-1-2-12-3-5-13(22)6-4-12/h3-8,10H,1-2,9,11H2,(H,26,27).
What are the key properties of 4-[3,4-dichloro-N-[3-(4-fluorophenyl)propyl]anilino]-2,4-dioxobutanoic acid?
4-[3,4-dichloro-N-[3-(4-fluorophenyl)propyl]anilino]-2,4-dioxobutanoic acid has a molecular weight of 412.24 g/mol, XLogP of 4.14, 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-fluorophenyl)propyl]anilino]-2,4-dioxobutanoic acid is sourced from PubChem (CID 142214461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).