1-(2,6-dimethoxy-3-thiophen-2-ylphenyl)-2-[2-fluoro-6-(trifluoromethyl)phenyl]prop-2-en-1-one

C22H16F4O3S — CID 58615698

IUPAC1-(2,6-dimethoxy-3-thiophen-2-ylphenyl)-2-[2-fluoro-6-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESC=C(C(=O)c1c(OC)ccc(-c2cccs2)c1OC)c1c(F)cccc1C(F)(F)F
InChIInChI=1S/C22H16F4O3S/c1-12(18-14(22(24,25)26)6-4-7-15(18)23)20(27)19-16(28-2)10-9-13(21(19)29-3)17-8-5-11-30-17/h4-11H,1H2,2-3H3
InChIKeyGGEJHKJSTMGKPZ-UHFFFAOYSA-N
MW436.43 g/mol
LogP6.49
Rot. Bonds6

About 1-(2,6-dimethoxy-3-thiophen-2-ylphenyl)-2-[2-fluoro-6-(trifluoromethyl)phenyl]prop-2-en-1-one

1-(2,6-dimethoxy-3-thiophen-2-ylphenyl)-2-[2-fluoro-6-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 58615698) has the molecular formula C22H16F4O3S and a molecular weight of 436.43 g/mol. Its IUPAC name is 1-(2,6-dimethoxy-3-thiophen-2-ylphenyl)-2-[2-fluoro-6-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-(2,6-dimethoxy-3-thiophen-2-ylphenyl)-2-[2-fluoro-6-(trifluoromethyl)phenyl]prop-2-en-1-one
PubChem CID58615698
Molecular FormulaC22H16F4O3S
Molecular Weight436.43 g/mol
Exact Mass436.08
IUPAC Name1-(2,6-dimethoxy-3-thiophen-2-ylphenyl)-2-[2-fluoro-6-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESC=C(C(=O)c1c(OC)ccc(-c2cccs2)c1OC)c1c(F)cccc1C(F)(F)F
InChIInChI=1S/C22H16F4O3S/c1-12(18-14(22(24,25)26)6-4-7-15(18)23)20(27)19-16(28-2)10-9-13(21(19)29-3)17-8-5-11-30-17/h4-11H,1H2,2-3H3
InChIKeyGGEJHKJSTMGKPZ-UHFFFAOYSA-N
XLogP6.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.43
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethoxy-3-thiophen-2-ylphenyl)-2-[2-fluoro-6-(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of 1-(2,6-dimethoxy-3-thiophen-2-ylphenyl)-2-[2-fluoro-6-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 58615698) is 1-(2,6-dimethoxy-3-thiophen-2-ylphenyl)-2-[2-fluoro-6-(trifluoromethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for 1-(2,6-dimethoxy-3-thiophen-2-ylphenyl)-2-[2-fluoro-6-(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for 1-(2,6-dimethoxy-3-thiophen-2-ylphenyl)-2-[2-fluoro-6-(trifluoromethyl)phenyl]prop-2-en-1-one is C=C(C(=O)c1c(OC)ccc(-c2cccs2)c1OC)c1c(F)cccc1C(F)(F)F.
What is the InChIKey of 1-(2,6-dimethoxy-3-thiophen-2-ylphenyl)-2-[2-fluoro-6-(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is GGEJHKJSTMGKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F4O3S/c1-12(18-14(22(24,25)26)6-4-7-15(18)23)20(27)19-16(28-2)10-9-13(21(19)29-3)17-8-5-11-30-17/h4-11H,1H2,2-3H3.
What are the key properties of 1-(2,6-dimethoxy-3-thiophen-2-ylphenyl)-2-[2-fluoro-6-(trifluoromethyl)phenyl]prop-2-en-1-one?
1-(2,6-dimethoxy-3-thiophen-2-ylphenyl)-2-[2-fluoro-6-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 436.43 g/mol, XLogP of 6.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethoxy-3-thiophen-2-ylphenyl)-2-[2-fluoro-6-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 58615698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).