(2,4-dichlorophenyl) 4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate

C18H9Cl2F3O2S — CID 2740113

IUPAC(2,4-dichlorophenyl) 4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate
SMILESO=C(Oc1ccc(Cl)cc1Cl)c1cc(-c2ccccc2)c(C(F)(F)F)s1
InChIInChI=1S/C18H9Cl2F3O2S/c19-11-6-7-14(13(20)8-11)25-17(24)15-9-12(10-4-2-1-3-5-10)16(26-15)18(21,22)23/h1-9H
InChIKeyXPNXPTIDGUHKLR-UHFFFAOYSA-N
MW417.24 g/mol
LogP6.96
Rot. Bonds3

About (2,4-dichlorophenyl) 4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate

(2,4-dichlorophenyl) 4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate (PubChem CID 2740113) has the molecular formula C18H9Cl2F3O2S and a molecular weight of 417.24 g/mol. Its IUPAC name is (2,4-dichlorophenyl) 4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate.

Molecular Properties

Compound Name(2,4-dichlorophenyl) 4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate
PubChem CID2740113
Molecular FormulaC18H9Cl2F3O2S
Molecular Weight417.24 g/mol
Exact Mass415.97
IUPAC Name(2,4-dichlorophenyl) 4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate
SMILESO=C(Oc1ccc(Cl)cc1Cl)c1cc(-c2ccccc2)c(C(F)(F)F)s1
InChIInChI=1S/C18H9Cl2F3O2S/c19-11-6-7-14(13(20)8-11)25-17(24)15-9-12(10-4-2-1-3-5-10)16(26-15)18(21,22)23/h1-9H
InChIKeyXPNXPTIDGUHKLR-UHFFFAOYSA-N
XLogP6.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.24
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2,4-dichlorophenyl) 4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate 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 (2,4-dichlorophenyl) 4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate?
The IUPAC name of (2,4-dichlorophenyl) 4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate (CID 2740113) is (2,4-dichlorophenyl) 4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate.
What is the SMILES notation for (2,4-dichlorophenyl) 4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate?
The canonical SMILES for (2,4-dichlorophenyl) 4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate is O=C(Oc1ccc(Cl)cc1Cl)c1cc(-c2ccccc2)c(C(F)(F)F)s1.
What is the InChIKey of (2,4-dichlorophenyl) 4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate?
The InChIKey is XPNXPTIDGUHKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9Cl2F3O2S/c19-11-6-7-14(13(20)8-11)25-17(24)15-9-12(10-4-2-1-3-5-10)16(26-15)18(21,22)23/h1-9H.
What are the key properties of (2,4-dichlorophenyl) 4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate?
(2,4-dichlorophenyl) 4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate has a molecular weight of 417.24 g/mol, XLogP of 6.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichlorophenyl) 4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate is sourced from PubChem (CID 2740113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).