3-chloro-2-[(E)-4,4,4-trifluoro-1-(3,4,5-trichlorophenyl)but-1-enyl]benzoic acid

C17H9Cl4F3O2 — CID 172760298

IUPAC3-chloro-2-[(E)-4,4,4-trifluoro-1-(3,4,5-trichlorophenyl)but-1-enyl]benzoic acid
SMILESO=C(O)c1cccc(Cl)c1/C(=C/CC(F)(F)F)c1cc(Cl)c(Cl)c(Cl)c1
InChIInChI=1S/C17H9Cl4F3O2/c18-11-3-1-2-10(16(25)26)14(11)9(4-5-17(22,23)24)8-6-12(19)15(21)13(20)7-8/h1-4,6-7H,5H2,(H,25,26)/b9-4+
InChIKeyLPCBJZLAIXPWMW-RUDMXATFSA-N
MW444.06 g/mol
LogP7.38
Rot. Bonds4

About 3-chloro-2-[(E)-4,4,4-trifluoro-1-(3,4,5-trichlorophenyl)but-1-enyl]benzoic acid

3-chloro-2-[(E)-4,4,4-trifluoro-1-(3,4,5-trichlorophenyl)but-1-enyl]benzoic acid (PubChem CID 172760298) has the molecular formula C17H9Cl4F3O2 and a molecular weight of 444.06 g/mol. Its IUPAC name is 3-chloro-2-[(E)-4,4,4-trifluoro-1-(3,4,5-trichlorophenyl)but-1-enyl]benzoic acid.

Molecular Properties

Compound Name3-chloro-2-[(E)-4,4,4-trifluoro-1-(3,4,5-trichlorophenyl)but-1-enyl]benzoic acid
PubChem CID172760298
Molecular FormulaC17H9Cl4F3O2
Molecular Weight444.06 g/mol
Exact Mass441.93
IUPAC Name3-chloro-2-[(E)-4,4,4-trifluoro-1-(3,4,5-trichlorophenyl)but-1-enyl]benzoic acid
SMILESO=C(O)c1cccc(Cl)c1/C(=C/CC(F)(F)F)c1cc(Cl)c(Cl)c(Cl)c1
InChIInChI=1S/C17H9Cl4F3O2/c18-11-3-1-2-10(16(25)26)14(11)9(4-5-17(22,23)24)8-6-12(19)15(21)13(20)7-8/h1-4,6-7H,5H2,(H,25,26)/b9-4+
InChIKeyLPCBJZLAIXPWMW-RUDMXATFSA-N
XLogP7.38
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.06
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 3-chloro-2-[(E)-4,4,4-trifluoro-1-(3,4,5-trichlorophenyl)but-1-enyl]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

Benzoic acid, 2-benzoyl-5-chloro-
CID 14370
2-(3,4-Dichlorobenzoyl)benzoic acid
CID 793356
4'-Chloro-[1,1'-biphenyl]-2-carboxylic acid
CID 2757418
4-[(E)-3-oxo-3-(2,3,4-trichlorophenyl)prop-1-enyl]benzoic acid
CID 5803398
3',5'-Dichloro-[1,1'-biphenyl]-4-carboxylic acid
CID 2758080
o-Toluic acid, alpha-(3,4-dichlorobenzoyl)-
CID 3039334
2-(3-chlorophenyl)benzoic Acid
CID 2757415
2-(3,4-Dichlorophenyl)-4-fluorobenzoic acid
CID 16768888
4-Chloro-2-(trifluoromethyl)benzoic acid
CID 2773856
2-[(4-Chlorophenyl)methyl]benzoic acid
CID 78602
3',5'-Dichloro-[1,1'-biphenyl]-2-carboxylic acid
CID 2758078
3-(3,5-dichlorophenyl)benzoic Acid
CID 2758079

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(E)-4,4,4-trifluoro-1-(3,4,5-trichlorophenyl)but-1-enyl]benzoic acid?
The IUPAC name of 3-chloro-2-[(E)-4,4,4-trifluoro-1-(3,4,5-trichlorophenyl)but-1-enyl]benzoic acid (CID 172760298) is 3-chloro-2-[(E)-4,4,4-trifluoro-1-(3,4,5-trichlorophenyl)but-1-enyl]benzoic acid.
What is the SMILES notation for 3-chloro-2-[(E)-4,4,4-trifluoro-1-(3,4,5-trichlorophenyl)but-1-enyl]benzoic acid?
The canonical SMILES for 3-chloro-2-[(E)-4,4,4-trifluoro-1-(3,4,5-trichlorophenyl)but-1-enyl]benzoic acid is O=C(O)c1cccc(Cl)c1/C(=C/CC(F)(F)F)c1cc(Cl)c(Cl)c(Cl)c1.
What is the InChIKey of 3-chloro-2-[(E)-4,4,4-trifluoro-1-(3,4,5-trichlorophenyl)but-1-enyl]benzoic acid?
The InChIKey is LPCBJZLAIXPWMW-RUDMXATFSA-N. The full InChI is InChI=1S/C17H9Cl4F3O2/c18-11-3-1-2-10(16(25)26)14(11)9(4-5-17(22,23)24)8-6-12(19)15(21)13(20)7-8/h1-4,6-7H,5H2,(H,25,26)/b9-4+.
What are the key properties of 3-chloro-2-[(E)-4,4,4-trifluoro-1-(3,4,5-trichlorophenyl)but-1-enyl]benzoic acid?
3-chloro-2-[(E)-4,4,4-trifluoro-1-(3,4,5-trichlorophenyl)but-1-enyl]benzoic acid has a molecular weight of 444.06 g/mol, XLogP of 7.38, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(E)-4,4,4-trifluoro-1-(3,4,5-trichlorophenyl)but-1-enyl]benzoic acid is sourced from PubChem (CID 172760298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).