5-[(E)-2-[4-cyclopentyloxy-2-(trifluoromethyl)phenyl]prop-1-enyl]-4-methylthiophene-2-carbaldehyde

C21H21F3O2S — CID 145137130

IUPAC5-[(E)-2-[4-cyclopentyloxy-2-(trifluoromethyl)phenyl]prop-1-enyl]-4-methylthiophene-2-carbaldehyde
SMILESC/C(=C\c1sc(C=O)cc1C)c1ccc(OC2CCCC2)cc1C(F)(F)F
InChIInChI=1S/C21H21F3O2S/c1-13(10-20-14(2)9-17(12-25)27-20)18-8-7-16(11-19(18)21(22,23)24)26-15-5-3-4-6-15/h7-12,15H,3-6H2,1-2H3/b13-10+
InChIKeyAPQWFXXRVLEKJV-JLHYYAGUSA-N
MW394.46 g/mol
LogP6.77
Rot. Bonds5

About 5-[(E)-2-[4-cyclopentyloxy-2-(trifluoromethyl)phenyl]prop-1-enyl]-4-methylthiophene-2-carbaldehyde

5-[(E)-2-[4-cyclopentyloxy-2-(trifluoromethyl)phenyl]prop-1-enyl]-4-methylthiophene-2-carbaldehyde (PubChem CID 145137130) has the molecular formula C21H21F3O2S and a molecular weight of 394.46 g/mol. Its IUPAC name is 5-[(E)-2-[4-cyclopentyloxy-2-(trifluoromethyl)phenyl]prop-1-enyl]-4-methylthiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-[(E)-2-[4-cyclopentyloxy-2-(trifluoromethyl)phenyl]prop-1-enyl]-4-methylthiophene-2-carbaldehyde
PubChem CID145137130
Molecular FormulaC21H21F3O2S
Molecular Weight394.46 g/mol
Exact Mass394.12
IUPAC Name5-[(E)-2-[4-cyclopentyloxy-2-(trifluoromethyl)phenyl]prop-1-enyl]-4-methylthiophene-2-carbaldehyde
SMILESC/C(=C\c1sc(C=O)cc1C)c1ccc(OC2CCCC2)cc1C(F)(F)F
InChIInChI=1S/C21H21F3O2S/c1-13(10-20-14(2)9-17(12-25)27-20)18-8-7-16(11-19(18)21(22,23)24)26-15-5-3-4-6-15/h7-12,15H,3-6H2,1-2H3/b13-10+
InChIKeyAPQWFXXRVLEKJV-JLHYYAGUSA-N
XLogP6.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.46
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-[4-cyclopentyloxy-2-(trifluoromethyl)phenyl]prop-1-enyl]-4-methylthiophene-2-carbaldehyde?
The IUPAC name of 5-[(E)-2-[4-cyclopentyloxy-2-(trifluoromethyl)phenyl]prop-1-enyl]-4-methylthiophene-2-carbaldehyde (CID 145137130) is 5-[(E)-2-[4-cyclopentyloxy-2-(trifluoromethyl)phenyl]prop-1-enyl]-4-methylthiophene-2-carbaldehyde.
What is the SMILES notation for 5-[(E)-2-[4-cyclopentyloxy-2-(trifluoromethyl)phenyl]prop-1-enyl]-4-methylthiophene-2-carbaldehyde?
The canonical SMILES for 5-[(E)-2-[4-cyclopentyloxy-2-(trifluoromethyl)phenyl]prop-1-enyl]-4-methylthiophene-2-carbaldehyde is C/C(=C\c1sc(C=O)cc1C)c1ccc(OC2CCCC2)cc1C(F)(F)F.
What is the InChIKey of 5-[(E)-2-[4-cyclopentyloxy-2-(trifluoromethyl)phenyl]prop-1-enyl]-4-methylthiophene-2-carbaldehyde?
The InChIKey is APQWFXXRVLEKJV-JLHYYAGUSA-N. The full InChI is InChI=1S/C21H21F3O2S/c1-13(10-20-14(2)9-17(12-25)27-20)18-8-7-16(11-19(18)21(22,23)24)26-15-5-3-4-6-15/h7-12,15H,3-6H2,1-2H3/b13-10+.
What are the key properties of 5-[(E)-2-[4-cyclopentyloxy-2-(trifluoromethyl)phenyl]prop-1-enyl]-4-methylthiophene-2-carbaldehyde?
5-[(E)-2-[4-cyclopentyloxy-2-(trifluoromethyl)phenyl]prop-1-enyl]-4-methylthiophene-2-carbaldehyde has a molecular weight of 394.46 g/mol, XLogP of 6.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-[4-cyclopentyloxy-2-(trifluoromethyl)phenyl]prop-1-enyl]-4-methylthiophene-2-carbaldehyde is sourced from PubChem (CID 145137130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).