3-[8-methoxy-2-(trifluoromethyl)quinolin-4-yl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one

C21H20F3NO2 — CID 139924507

IUPAC3-[8-methoxy-2-(trifluoromethyl)quinolin-4-yl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
SMILESC=C(C)C1CC(=O)C(C)=C(c2cc(C(F)(F)F)nc3c(OC)cccc23)C1
InChIInChI=1S/C21H20F3NO2/c1-11(2)13-8-15(12(3)17(26)9-13)16-10-19(21(22,23)24)25-20-14(16)6-5-7-18(20)27-4/h5-7,10,13H,1,8-9H2,2-4H3
InChIKeyOTODCWIXIJZOCO-UHFFFAOYSA-N
MW375.39 g/mol
LogP5.59
Rot. Bonds3

About 3-[8-methoxy-2-(trifluoromethyl)quinolin-4-yl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one

3-[8-methoxy-2-(trifluoromethyl)quinolin-4-yl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one (PubChem CID 139924507) has the molecular formula C21H20F3NO2 and a molecular weight of 375.39 g/mol. Its IUPAC name is 3-[8-methoxy-2-(trifluoromethyl)quinolin-4-yl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[8-methoxy-2-(trifluoromethyl)quinolin-4-yl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
PubChem CID139924507
Molecular FormulaC21H20F3NO2
Molecular Weight375.39 g/mol
Exact Mass375.14
IUPAC Name3-[8-methoxy-2-(trifluoromethyl)quinolin-4-yl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
SMILESC=C(C)C1CC(=O)C(C)=C(c2cc(C(F)(F)F)nc3c(OC)cccc23)C1
InChIInChI=1S/C21H20F3NO2/c1-11(2)13-8-15(12(3)17(26)9-13)16-10-19(21(22,23)24)25-20-14(16)6-5-7-18(20)27-4/h5-7,10,13H,1,8-9H2,2-4H3
InChIKeyOTODCWIXIJZOCO-UHFFFAOYSA-N
XLogP5.59
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.39
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[8-methoxy-2-(trifluoromethyl)quinolin-4-yl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one?
The IUPAC name of 3-[8-methoxy-2-(trifluoromethyl)quinolin-4-yl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one (CID 139924507) is 3-[8-methoxy-2-(trifluoromethyl)quinolin-4-yl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one.
What is the SMILES notation for 3-[8-methoxy-2-(trifluoromethyl)quinolin-4-yl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one?
The canonical SMILES for 3-[8-methoxy-2-(trifluoromethyl)quinolin-4-yl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one is C=C(C)C1CC(=O)C(C)=C(c2cc(C(F)(F)F)nc3c(OC)cccc23)C1.
What is the InChIKey of 3-[8-methoxy-2-(trifluoromethyl)quinolin-4-yl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one?
The InChIKey is OTODCWIXIJZOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3NO2/c1-11(2)13-8-15(12(3)17(26)9-13)16-10-19(21(22,23)24)25-20-14(16)6-5-7-18(20)27-4/h5-7,10,13H,1,8-9H2,2-4H3.
What are the key properties of 3-[8-methoxy-2-(trifluoromethyl)quinolin-4-yl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one?
3-[8-methoxy-2-(trifluoromethyl)quinolin-4-yl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one has a molecular weight of 375.39 g/mol, XLogP of 5.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-methoxy-2-(trifluoromethyl)quinolin-4-yl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one is sourced from PubChem (CID 139924507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).