(E)-3-(4-amino-3,5-dichlorophenyl)-3-(4-fluorophenyl)prop-2-enoic acid

C15H10Cl2FNO2 — CID 22838620

IUPAC(E)-3-(4-amino-3,5-dichlorophenyl)-3-(4-fluorophenyl)prop-2-enoic acid
SMILESNc1c(Cl)cc(/C(=C/C(=O)O)c2ccc(F)cc2)cc1Cl
InChIInChI=1S/C15H10Cl2FNO2/c16-12-5-9(6-13(17)15(12)19)11(7-14(20)21)8-1-3-10(18)4-2-8/h1-7H,19H2,(H,20,21)/b11-7+
InChIKeyXCRHZXUJXCYECH-YRNVUSSQSA-N
MW326.15 g/mol
LogP4.23
Rot. Bonds3

About (E)-3-(4-amino-3,5-dichlorophenyl)-3-(4-fluorophenyl)prop-2-enoic acid

(E)-3-(4-amino-3,5-dichlorophenyl)-3-(4-fluorophenyl)prop-2-enoic acid (PubChem CID 22838620) has the molecular formula C15H10Cl2FNO2 and a molecular weight of 326.15 g/mol. Its IUPAC name is (E)-3-(4-amino-3,5-dichlorophenyl)-3-(4-fluorophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-amino-3,5-dichlorophenyl)-3-(4-fluorophenyl)prop-2-enoic acid
PubChem CID22838620
Molecular FormulaC15H10Cl2FNO2
Molecular Weight326.15 g/mol
Exact Mass325.01
IUPAC Name(E)-3-(4-amino-3,5-dichlorophenyl)-3-(4-fluorophenyl)prop-2-enoic acid
SMILESNc1c(Cl)cc(/C(=C/C(=O)O)c2ccc(F)cc2)cc1Cl
InChIInChI=1S/C15H10Cl2FNO2/c16-12-5-9(6-13(17)15(12)19)11(7-14(20)21)8-1-3-10(18)4-2-8/h1-7H,19H2,(H,20,21)/b11-7+
InChIKeyXCRHZXUJXCYECH-YRNVUSSQSA-N
XLogP4.23
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.15
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-(4-amino-3,5-dichlorophenyl)-3-(4-fluorophenyl)prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-amino-3,5-dichlorophenyl)-3-(4-fluorophenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(4-amino-3,5-dichlorophenyl)-3-(4-fluorophenyl)prop-2-enoic acid (CID 22838620) is (E)-3-(4-amino-3,5-dichlorophenyl)-3-(4-fluorophenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(4-amino-3,5-dichlorophenyl)-3-(4-fluorophenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(4-amino-3,5-dichlorophenyl)-3-(4-fluorophenyl)prop-2-enoic acid is Nc1c(Cl)cc(/C(=C/C(=O)O)c2ccc(F)cc2)cc1Cl.
What is the InChIKey of (E)-3-(4-amino-3,5-dichlorophenyl)-3-(4-fluorophenyl)prop-2-enoic acid?
The InChIKey is XCRHZXUJXCYECH-YRNVUSSQSA-N. The full InChI is InChI=1S/C15H10Cl2FNO2/c16-12-5-9(6-13(17)15(12)19)11(7-14(20)21)8-1-3-10(18)4-2-8/h1-7H,19H2,(H,20,21)/b11-7+.
What are the key properties of (E)-3-(4-amino-3,5-dichlorophenyl)-3-(4-fluorophenyl)prop-2-enoic acid?
(E)-3-(4-amino-3,5-dichlorophenyl)-3-(4-fluorophenyl)prop-2-enoic acid has a molecular weight of 326.15 g/mol, XLogP of 4.23, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-amino-3,5-dichlorophenyl)-3-(4-fluorophenyl)prop-2-enoic acid is sourced from PubChem (CID 22838620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).