(E)-2-benzamido-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoic acid

C17H11ClF3NO3 — CID 22148491

IUPAC(E)-2-benzamido-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C(=C\c1ccc(Cl)c(C(F)(F)F)c1)NC(=O)c1ccccc1
InChIInChI=1S/C17H11ClF3NO3/c18-13-7-6-10(8-12(13)17(19,20)21)9-14(16(24)25)22-15(23)11-4-2-1-3-5-11/h1-9H,(H,22,23)(H,24,25)/b14-9+
InChIKeyPUJODYQVVQMQBI-NTEUORMPSA-N
MW369.73 g/mol
LogP4.21
Rot. Bonds4

About (E)-2-benzamido-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoic acid

(E)-2-benzamido-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoic acid (PubChem CID 22148491) has the molecular formula C17H11ClF3NO3 and a molecular weight of 369.73 g/mol. Its IUPAC name is (E)-2-benzamido-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-benzamido-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoic acid
PubChem CID22148491
Molecular FormulaC17H11ClF3NO3
Molecular Weight369.73 g/mol
Exact Mass369.04
IUPAC Name(E)-2-benzamido-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C(=C\c1ccc(Cl)c(C(F)(F)F)c1)NC(=O)c1ccccc1
InChIInChI=1S/C17H11ClF3NO3/c18-13-7-6-10(8-12(13)17(19,20)21)9-14(16(24)25)22-15(23)11-4-2-1-3-5-11/h1-9H,(H,22,23)(H,24,25)/b14-9+
InChIKeyPUJODYQVVQMQBI-NTEUORMPSA-N
XLogP4.21
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 ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-2-benzamido-3-[4-chloro-3-(trifluoromethyl)phenyl]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

Related Compounds

2-acetamido-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 69197152
2-benzamido-3-(4-fluorophenyl)prop-2-enoic acid
CID 761263
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylprop-2-enoic acid
CID 83661379
(E)-2-benzamido-3-[4-(2-chlorophenyl)phenyl]prop-2-enoic acid
CID 22148158
(Z)-2-benzamido-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoic acid
CID 5369834
4-[(Z)-2-benzamido-2-carboxyethenyl]phenolate
CID 54712783
(2E)-2-[[4-chloro-3-(trifluoromethyl)phenyl]methylidene]-3-oxobutanoic acid
CID 67745251
(E)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoic acid
CID 6209843
(Z)-2-benzamido-3-(4-boronophenyl)prop-2-enoic acid
CID 10913942
(E)-2-benzamido-3-[4-(2-chloro-5-methoxyphenoxy)phenyl]prop-2-enoic acid
CID 22148439
2-benzamido-3-(4-cyanophenyl)prop-2-enoic acid
CID 4769146
(E)-2-benzamido-3-(4-phenoxyphenyl)prop-2-enoic acid
CID 22148195

Frequently Asked Questions

What is the IUPAC name of (E)-2-benzamido-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-2-benzamido-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoic acid (CID 22148491) is (E)-2-benzamido-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-benzamido-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-2-benzamido-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoic acid is O=C(O)/C(=C\c1ccc(Cl)c(C(F)(F)F)c1)NC(=O)c1ccccc1.
What is the InChIKey of (E)-2-benzamido-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoic acid?
The InChIKey is PUJODYQVVQMQBI-NTEUORMPSA-N. The full InChI is InChI=1S/C17H11ClF3NO3/c18-13-7-6-10(8-12(13)17(19,20)21)9-14(16(24)25)22-15(23)11-4-2-1-3-5-11/h1-9H,(H,22,23)(H,24,25)/b14-9+.
What are the key properties of (E)-2-benzamido-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoic acid?
(E)-2-benzamido-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoic acid has a molecular weight of 369.73 g/mol, XLogP of 4.21, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-benzamido-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 22148491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).