(4-methoxyphenyl) 4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate

C19H13F3O3S — CID 2740121

IUPAC(4-methoxyphenyl) 4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate
SMILESCOc1ccc(OC(=O)c2cc(-c3ccccc3)c(C(F)(F)F)s2)cc1
InChIInChI=1S/C19H13F3O3S/c1-24-13-7-9-14(10-8-13)25-18(23)16-11-15(12-5-3-2-4-6-12)17(26-16)19(20,21)22/h2-11H,1H3
InChIKeyIGCXWKNRRMRQGL-UHFFFAOYSA-N
MW378.37 g/mol
LogP5.66
Rot. Bonds4

About (4-methoxyphenyl) 4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate

(4-methoxyphenyl) 4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate (PubChem CID 2740121) has the molecular formula C19H13F3O3S and a molecular weight of 378.37 g/mol. Its IUPAC name is (4-methoxyphenyl) 4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl) 4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate
PubChem CID2740121
Molecular FormulaC19H13F3O3S
Molecular Weight378.37 g/mol
Exact Mass378.05
IUPAC Name(4-methoxyphenyl) 4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate
SMILESCOc1ccc(OC(=O)c2cc(-c3ccccc3)c(C(F)(F)F)s2)cc1
InChIInChI=1S/C19H13F3O3S/c1-24-13-7-9-14(10-8-13)25-18(23)16-11-15(12-5-3-2-4-6-12)17(26-16)19(20,21)22/h2-11H,1H3
InChIKeyIGCXWKNRRMRQGL-UHFFFAOYSA-N
XLogP5.66
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.37
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) 4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate?
The IUPAC name of (4-methoxyphenyl) 4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate (CID 2740121) is (4-methoxyphenyl) 4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate.
What is the SMILES notation for (4-methoxyphenyl) 4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate?
The canonical SMILES for (4-methoxyphenyl) 4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate is COc1ccc(OC(=O)c2cc(-c3ccccc3)c(C(F)(F)F)s2)cc1.
What is the InChIKey of (4-methoxyphenyl) 4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate?
The InChIKey is IGCXWKNRRMRQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3O3S/c1-24-13-7-9-14(10-8-13)25-18(23)16-11-15(12-5-3-2-4-6-12)17(26-16)19(20,21)22/h2-11H,1H3.
What are the key properties of (4-methoxyphenyl) 4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate?
(4-methoxyphenyl) 4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate has a molecular weight of 378.37 g/mol, XLogP of 5.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) 4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate is sourced from PubChem (CID 2740121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).