4-(3,4-dichloroanilino)-3-(3-fluoroanilino)-4-oxobutanoic acid

C16H13Cl2FN2O3 — CID 18775024

IUPAC4-(3,4-dichloroanilino)-3-(3-fluoroanilino)-4-oxobutanoic acid
SMILESO=C(O)CC(Nc1cccc(F)c1)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H13Cl2FN2O3/c17-12-5-4-11(7-13(12)18)21-16(24)14(8-15(22)23)20-10-3-1-2-9(19)6-10/h1-7,14,20H,8H2,(H,21,24)(H,22,23)
InChIKeyJWVQWMJLLFVUPJ-UHFFFAOYSA-N
MW371.20 g/mol
LogP4.03
Rot. Bonds6

About 4-(3,4-dichloroanilino)-3-(3-fluoroanilino)-4-oxobutanoic acid

4-(3,4-dichloroanilino)-3-(3-fluoroanilino)-4-oxobutanoic acid (PubChem CID 18775024) has the molecular formula C16H13Cl2FN2O3 and a molecular weight of 371.20 g/mol. Its IUPAC name is 4-(3,4-dichloroanilino)-3-(3-fluoroanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(3,4-dichloroanilino)-3-(3-fluoroanilino)-4-oxobutanoic acid
PubChem CID18775024
Molecular FormulaC16H13Cl2FN2O3
Molecular Weight371.20 g/mol
Exact Mass370.03
IUPAC Name4-(3,4-dichloroanilino)-3-(3-fluoroanilino)-4-oxobutanoic acid
SMILESO=C(O)CC(Nc1cccc(F)c1)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H13Cl2FN2O3/c17-12-5-4-11(7-13(12)18)21-16(24)14(8-15(22)23)20-10-3-1-2-9(19)6-10/h1-7,14,20H,8H2,(H,21,24)(H,22,23)
InChIKeyJWVQWMJLLFVUPJ-UHFFFAOYSA-N
XLogP4.03
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.20
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-N-(3,4-dichlorophenyl)-2-N-(3-fluorophenyl)cyclopropane-1,2-dicarboxamide
CID 109144008
2-(3,4-dichlorophenyl)-2-(3-fluoroanilino)acetic acid
CID 60993174
4-chloro-N-[(2R)-1-(3-fluoroanilino)-4-methyl-1-oxopentan-2-yl]benzamide
CID 9412555
1-(3-chloro-4-fluorophenyl)-3-(3-fluorophenyl)urea
CID 108893983
(3R)-3-(3,4-difluoroanilino)-4-(2,6-dimethylanilino)-4-oxobutanoic acid
CID 8006852
N-(3-fluorophenyl)-2-phenylpropanamide
CID 70678315
(2R)-4-amino-2-(3,4-dichloroanilino)-4-oxobutanoic acid
CID 70492579
(2R)-N-(3-fluorophenyl)-2-phenylpropanamide
CID 97038180
2-(3-fluoroanilino)-4-phenylbutanoic acid
CID 62880426
(3S)-3-[(4-chlorophenyl)methyl]-4-(3,4-dichloroanilino)-4-oxobutanoic acid
CID 7340434
2-[(3-fluorophenyl)carbamoylamino]-3-methoxypropanoic acid
CID 81077248
N'-(4-amino-3-chlorophenyl)-N-(3-fluorophenyl)oxamide
CID 108516241

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichloroanilino)-3-(3-fluoroanilino)-4-oxobutanoic acid?
The IUPAC name of 4-(3,4-dichloroanilino)-3-(3-fluoroanilino)-4-oxobutanoic acid (CID 18775024) is 4-(3,4-dichloroanilino)-3-(3-fluoroanilino)-4-oxobutanoic acid.
What is the SMILES notation for 4-(3,4-dichloroanilino)-3-(3-fluoroanilino)-4-oxobutanoic acid?
The canonical SMILES for 4-(3,4-dichloroanilino)-3-(3-fluoroanilino)-4-oxobutanoic acid is O=C(O)CC(Nc1cccc(F)c1)C(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-(3,4-dichloroanilino)-3-(3-fluoroanilino)-4-oxobutanoic acid?
The InChIKey is JWVQWMJLLFVUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2FN2O3/c17-12-5-4-11(7-13(12)18)21-16(24)14(8-15(22)23)20-10-3-1-2-9(19)6-10/h1-7,14,20H,8H2,(H,21,24)(H,22,23).
What are the key properties of 4-(3,4-dichloroanilino)-3-(3-fluoroanilino)-4-oxobutanoic acid?
4-(3,4-dichloroanilino)-3-(3-fluoroanilino)-4-oxobutanoic acid has a molecular weight of 371.20 g/mol, XLogP of 4.03, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichloroanilino)-3-(3-fluoroanilino)-4-oxobutanoic acid is sourced from PubChem (CID 18775024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).