4-(3,4-dichloro-N-[(E)-3-(2,4-difluorophenyl)prop-2-enyl]anilino)-2,4-dioxobutanoic acid

C19H13Cl2F2NO4 — CID 6478531

IUPAC4-(3,4-dichloro-N-[(E)-3-(2,4-difluorophenyl)prop-2-enyl]anilino)-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)N(C/C=C/c1ccc(F)cc1F)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H13Cl2F2NO4/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/h1-6,8-9H,7,10H2,(H,27,28)/b2-1+
InChIKeyLRMWUSRZJFKUOU-OWOJBTEDSA-N
MW428.22 g/mol
LogP4.36
Rot. Bonds7

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

4-(3,4-dichloro-N-[(E)-3-(2,4-difluorophenyl)prop-2-enyl]anilino)-2,4-dioxobutanoic acid (PubChem CID 6478531) has the molecular formula C19H13Cl2F2NO4 and a molecular weight of 428.22 g/mol. Its IUPAC name is 4-(3,4-dichloro-N-[(E)-3-(2,4-difluorophenyl)prop-2-enyl]anilino)-2,4-dioxobutanoic acid.

Molecular Properties

Compound Name4-(3,4-dichloro-N-[(E)-3-(2,4-difluorophenyl)prop-2-enyl]anilino)-2,4-dioxobutanoic acid
PubChem CID6478531
Molecular FormulaC19H13Cl2F2NO4
Molecular Weight428.22 g/mol
Exact Mass427.02
IUPAC Name4-(3,4-dichloro-N-[(E)-3-(2,4-difluorophenyl)prop-2-enyl]anilino)-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)N(C/C=C/c1ccc(F)cc1F)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H13Cl2F2NO4/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/h1-6,8-9H,7,10H2,(H,27,28)/b2-1+
InChIKeyLRMWUSRZJFKUOU-OWOJBTEDSA-N
XLogP4.36
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.22
LogP ≤ 54.36
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
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
N-(3,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide
CID 90713739
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-[(E)-3-(2,4-difluorophenyl)prop-2-enyl]anilino)-2,4-dioxobutanoic acid?
The IUPAC name of 4-(3,4-dichloro-N-[(E)-3-(2,4-difluorophenyl)prop-2-enyl]anilino)-2,4-dioxobutanoic acid (CID 6478531) is 4-(3,4-dichloro-N-[(E)-3-(2,4-difluorophenyl)prop-2-enyl]anilino)-2,4-dioxobutanoic acid.
What is the SMILES notation for 4-(3,4-dichloro-N-[(E)-3-(2,4-difluorophenyl)prop-2-enyl]anilino)-2,4-dioxobutanoic acid?
The canonical SMILES for 4-(3,4-dichloro-N-[(E)-3-(2,4-difluorophenyl)prop-2-enyl]anilino)-2,4-dioxobutanoic acid is O=C(O)C(=O)CC(=O)N(C/C=C/c1ccc(F)cc1F)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-(3,4-dichloro-N-[(E)-3-(2,4-difluorophenyl)prop-2-enyl]anilino)-2,4-dioxobutanoic acid?
The InChIKey is LRMWUSRZJFKUOU-OWOJBTEDSA-N. The full InChI is InChI=1S/C19H13Cl2F2NO4/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/h1-6,8-9H,7,10H2,(H,27,28)/b2-1+.
What are the key properties of 4-(3,4-dichloro-N-[(E)-3-(2,4-difluorophenyl)prop-2-enyl]anilino)-2,4-dioxobutanoic acid?
4-(3,4-dichloro-N-[(E)-3-(2,4-difluorophenyl)prop-2-enyl]anilino)-2,4-dioxobutanoic acid has a molecular weight of 428.22 g/mol, XLogP of 4.36, 7 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-[(E)-3-(2,4-difluorophenyl)prop-2-enyl]anilino)-2,4-dioxobutanoic acid is sourced from PubChem (CID 6478531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).