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

C19H15Cl2F2NO4 — CID 504933

IUPAC4-[3,4-dichloro-N-[3-(2,4-difluorophenyl)propyl]anilino]-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)N(CCCc1ccc(F)cc1F)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H15Cl2F2NO4/c20-14-6-5-13(9-15(14)21)24(18(26)10-17(25)19(27)28)7-1-2-11-3-4-12(22)8-16(11)23/h3-6,8-9H,1-2,7,10H2,(H,27,28)
InChIKeyUZTNKXYUGBSWGW-UHFFFAOYSA-N
MW430.23 g/mol
LogP4.28
Rot. Bonds8

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

4-[3,4-dichloro-N-[3-(2,4-difluorophenyl)propyl]anilino]-2,4-dioxobutanoic acid (PubChem CID 504933) has the molecular formula C19H15Cl2F2NO4 and a molecular weight of 430.23 g/mol. Its IUPAC name is 4-[3,4-dichloro-N-[3-(2,4-difluorophenyl)propyl]anilino]-2,4-dioxobutanoic acid.

Molecular Properties

Compound Name4-[3,4-dichloro-N-[3-(2,4-difluorophenyl)propyl]anilino]-2,4-dioxobutanoic acid
PubChem CID504933
Molecular FormulaC19H15Cl2F2NO4
Molecular Weight430.23 g/mol
Exact Mass429.03
IUPAC Name4-[3,4-dichloro-N-[3-(2,4-difluorophenyl)propyl]anilino]-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)N(CCCc1ccc(F)cc1F)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H15Cl2F2NO4/c20-14-6-5-13(9-15(14)21)24(18(26)10-17(25)19(27)28)7-1-2-11-3-4-12(22)8-16(11)23/h3-6,8-9H,1-2,7,10H2,(H,27,28)
InChIKeyUZTNKXYUGBSWGW-UHFFFAOYSA-N
XLogP4.28
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.23
LogP ≤ 54.28
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

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
4-[3,4-dichloro-N-[(4-fluorophenyl)methyl]anilino]-2,4-dioxobutanoic acid
CID 91467441

Frequently Asked Questions

What is the IUPAC name of 4-[3,4-dichloro-N-[3-(2,4-difluorophenyl)propyl]anilino]-2,4-dioxobutanoic acid?
The IUPAC name of 4-[3,4-dichloro-N-[3-(2,4-difluorophenyl)propyl]anilino]-2,4-dioxobutanoic acid (CID 504933) is 4-[3,4-dichloro-N-[3-(2,4-difluorophenyl)propyl]anilino]-2,4-dioxobutanoic acid.
What is the SMILES notation for 4-[3,4-dichloro-N-[3-(2,4-difluorophenyl)propyl]anilino]-2,4-dioxobutanoic acid?
The canonical SMILES for 4-[3,4-dichloro-N-[3-(2,4-difluorophenyl)propyl]anilino]-2,4-dioxobutanoic acid is O=C(O)C(=O)CC(=O)N(CCCc1ccc(F)cc1F)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-[3,4-dichloro-N-[3-(2,4-difluorophenyl)propyl]anilino]-2,4-dioxobutanoic acid?
The InChIKey is UZTNKXYUGBSWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2F2NO4/c20-14-6-5-13(9-15(14)21)24(18(26)10-17(25)19(27)28)7-1-2-11-3-4-12(22)8-16(11)23/h3-6,8-9H,1-2,7,10H2,(H,27,28).
What are the key properties of 4-[3,4-dichloro-N-[3-(2,4-difluorophenyl)propyl]anilino]-2,4-dioxobutanoic acid?
4-[3,4-dichloro-N-[3-(2,4-difluorophenyl)propyl]anilino]-2,4-dioxobutanoic acid has a molecular weight of 430.23 g/mol, XLogP of 4.28, 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-(2,4-difluorophenyl)propyl]anilino]-2,4-dioxobutanoic acid is sourced from PubChem (CID 504933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).