2-[[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid

C17H11ClF3NO3 — CID 18863167

IUPAC2-[[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid
SMILESO=C(/C=C/c1ccc(Cl)c(C(F)(F)F)c1)Nc1ccccc1C(=O)O
InChIInChI=1S/C17H11ClF3NO3/c18-13-7-5-10(9-12(13)17(19,20)21)6-8-15(23)22-14-4-2-1-3-11(14)16(24)25/h1-9H,(H,22,23)(H,24,25)/b8-6+
InChIKeyUMJROOLASSGMKP-SOFGYWHQSA-N
MW369.73 g/mol
LogP4.71
Rot. Bonds4

About 2-[[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid

2-[[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid (PubChem CID 18863167) has the molecular formula C17H11ClF3NO3 and a molecular weight of 369.73 g/mol. Its IUPAC name is 2-[[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid
PubChem CID18863167
Molecular FormulaC17H11ClF3NO3
Molecular Weight369.73 g/mol
Exact Mass369.04
IUPAC Name2-[[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid
SMILESO=C(/C=C/c1ccc(Cl)c(C(F)(F)F)c1)Nc1ccccc1C(=O)O
InChIInChI=1S/C17H11ClF3NO3/c18-13-7-5-10(9-12(13)17(19,20)21)6-8-15(23)22-14-4-2-1-3-11(14)16(24)25/h1-9H,(H,22,23)(H,24,25)/b8-6+
InChIKeyUMJROOLASSGMKP-SOFGYWHQSA-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 2-[[(E)-3-[4-chloro-3-(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

Related Compounds

(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(2-fluorophenyl)prop-2-enamide
CID 18863151
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(2-pyrrolidin-1-ylphenyl)prop-2-enamide
CID 16557729
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-phenylprop-2-enamide
CID 715676
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-methylprop-2-enamide
CID 47099874
(E)-N-[3-chloro-4-(trifluoromethyl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enamide
CID 18863156
2-[[(E)-3-(6-fluoronaphthalen-2-yl)prop-2-enoyl]amino]benzoic acid
CID 22724720
2-[3-(4-methylphenyl)prop-2-enoylamino]benzoic acid
CID 54292145
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(3,4-dimethylphenyl)prop-2-enamide
CID 18863137
2-[3-(3,4-dichlorophenyl)prop-2-enoylamino]-4-phenylbenzoic acid
CID 69331362
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N',N'-dimethylprop-2-enehydrazide
CID 9179882
2-[3-(3-bromophenyl)prop-2-enoylamino]benzoic acid
CID 54554141
3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(4-methyl-3-pyridinyl)prop-2-enamide
CID 72687429

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 2-[[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid (CID 18863167) is 2-[[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 2-[[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid is O=C(/C=C/c1ccc(Cl)c(C(F)(F)F)c1)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid?
The InChIKey is UMJROOLASSGMKP-SOFGYWHQSA-N. The full InChI is InChI=1S/C17H11ClF3NO3/c18-13-7-5-10(9-12(13)17(19,20)21)6-8-15(23)22-14-4-2-1-3-11(14)16(24)25/h1-9H,(H,22,23)(H,24,25)/b8-6+.
What are the key properties of 2-[[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid?
2-[[(E)-3-[4-chloro-3-(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 2-[[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 18863167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).