[3-methoxy-4-[(E)-3-oxo-3-[4-(trifluoromethyl)phenyl]prop-1-enyl]phenyl] thiophene-2-carboxylate

C22H15F3O4S — CID 177371060

IUPAC[3-methoxy-4-[(E)-3-oxo-3-[4-(trifluoromethyl)phenyl]prop-1-enyl]phenyl] thiophene-2-carboxylate
SMILESCOc1cc(OC(=O)c2cccs2)ccc1/C=C/C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H15F3O4S/c1-28-19-13-17(29-21(27)20-3-2-12-30-20)10-6-15(19)7-11-18(26)14-4-8-16(9-5-14)22(23,24)25/h2-13H,1H3/b11-7+
InChIKeyPEKLHJCHYONPMB-YRNVUSSQSA-N
MW432.42 g/mol
LogP5.89
Rot. Bonds6

About [3-methoxy-4-[(E)-3-oxo-3-[4-(trifluoromethyl)phenyl]prop-1-enyl]phenyl] thiophene-2-carboxylate

[3-methoxy-4-[(E)-3-oxo-3-[4-(trifluoromethyl)phenyl]prop-1-enyl]phenyl] thiophene-2-carboxylate (PubChem CID 177371060) has the molecular formula C22H15F3O4S and a molecular weight of 432.42 g/mol. Its IUPAC name is [3-methoxy-4-[(E)-3-oxo-3-[4-(trifluoromethyl)phenyl]prop-1-enyl]phenyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[3-methoxy-4-[(E)-3-oxo-3-[4-(trifluoromethyl)phenyl]prop-1-enyl]phenyl] thiophene-2-carboxylate
PubChem CID177371060
Molecular FormulaC22H15F3O4S
Molecular Weight432.42 g/mol
Exact Mass432.06
IUPAC Name[3-methoxy-4-[(E)-3-oxo-3-[4-(trifluoromethyl)phenyl]prop-1-enyl]phenyl] thiophene-2-carboxylate
SMILESCOc1cc(OC(=O)c2cccs2)ccc1/C=C/C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H15F3O4S/c1-28-19-13-17(29-21(27)20-3-2-12-30-20)10-6-15(19)7-11-18(26)14-4-8-16(9-5-14)22(23,24)25/h2-13H,1H3/b11-7+
InChIKeyPEKLHJCHYONPMB-YRNVUSSQSA-N
XLogP5.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.42
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-methoxy-4-[(E)-3-oxo-3-[4-(trifluoromethyl)phenyl]prop-1-enyl]phenyl] thiophene-2-carboxylate?
The IUPAC name of [3-methoxy-4-[(E)-3-oxo-3-[4-(trifluoromethyl)phenyl]prop-1-enyl]phenyl] thiophene-2-carboxylate (CID 177371060) is [3-methoxy-4-[(E)-3-oxo-3-[4-(trifluoromethyl)phenyl]prop-1-enyl]phenyl] thiophene-2-carboxylate.
What is the SMILES notation for [3-methoxy-4-[(E)-3-oxo-3-[4-(trifluoromethyl)phenyl]prop-1-enyl]phenyl] thiophene-2-carboxylate?
The canonical SMILES for [3-methoxy-4-[(E)-3-oxo-3-[4-(trifluoromethyl)phenyl]prop-1-enyl]phenyl] thiophene-2-carboxylate is COc1cc(OC(=O)c2cccs2)ccc1/C=C/C(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [3-methoxy-4-[(E)-3-oxo-3-[4-(trifluoromethyl)phenyl]prop-1-enyl]phenyl] thiophene-2-carboxylate?
The InChIKey is PEKLHJCHYONPMB-YRNVUSSQSA-N. The full InChI is InChI=1S/C22H15F3O4S/c1-28-19-13-17(29-21(27)20-3-2-12-30-20)10-6-15(19)7-11-18(26)14-4-8-16(9-5-14)22(23,24)25/h2-13H,1H3/b11-7+.
What are the key properties of [3-methoxy-4-[(E)-3-oxo-3-[4-(trifluoromethyl)phenyl]prop-1-enyl]phenyl] thiophene-2-carboxylate?
[3-methoxy-4-[(E)-3-oxo-3-[4-(trifluoromethyl)phenyl]prop-1-enyl]phenyl] thiophene-2-carboxylate has a molecular weight of 432.42 g/mol, XLogP of 5.89, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-4-[(E)-3-oxo-3-[4-(trifluoromethyl)phenyl]prop-1-enyl]phenyl] thiophene-2-carboxylate is sourced from PubChem (CID 177371060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).