5-chloro-2-[[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid

C17H11ClF3NO3 — CID 23292119

IUPAC5-chloro-2-[[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid
SMILESO=C(/C=C/c1ccccc1C(F)(F)F)Nc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C17H11ClF3NO3/c18-11-6-7-14(12(9-11)16(24)25)22-15(23)8-5-10-3-1-2-4-13(10)17(19,20)21/h1-9H,(H,22,23)(H,24,25)/b8-5+
InChIKeyHSTKWFKMSNORGL-VMPITWQZSA-N
MW369.73 g/mol
LogP4.71
Rot. Bonds4

About 5-chloro-2-[[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid

5-chloro-2-[[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid (PubChem CID 23292119) has the molecular formula C17H11ClF3NO3 and a molecular weight of 369.73 g/mol. Its IUPAC name is 5-chloro-2-[[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name5-chloro-2-[[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid
PubChem CID23292119
Molecular FormulaC17H11ClF3NO3
Molecular Weight369.73 g/mol
Exact Mass369.04
IUPAC Name5-chloro-2-[[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid
SMILESO=C(/C=C/c1ccccc1C(F)(F)F)Nc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C17H11ClF3NO3/c18-11-6-7-14(12(9-11)16(24)25)22-15(23)8-5-10-3-1-2-4-13(10)17(19,20)21/h1-9H,(H,22,23)(H,24,25)/b8-5+
InChIKeyHSTKWFKMSNORGL-VMPITWQZSA-N
XLogP4.71
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.73
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-chloro-2-[[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic 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 5-chloro-2-[[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 5-chloro-2-[[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid (CID 23292119) is 5-chloro-2-[[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 5-chloro-2-[[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 5-chloro-2-[[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid is O=C(/C=C/c1ccccc1C(F)(F)F)Nc1ccc(Cl)cc1C(=O)O.
What is the InChIKey of 5-chloro-2-[[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid?
The InChIKey is HSTKWFKMSNORGL-VMPITWQZSA-N. The full InChI is InChI=1S/C17H11ClF3NO3/c18-11-6-7-14(12(9-11)16(24)25)22-15(23)8-5-10-3-1-2-4-13(10)17(19,20)21/h1-9H,(H,22,23)(H,24,25)/b8-5+.
What are the key properties of 5-chloro-2-[[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid?
5-chloro-2-[[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid has a molecular weight of 369.73 g/mol, XLogP of 4.71, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 23292119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).