1-[2-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-2-(5,6,7,8-tetrahydroquinolin-3-yl)prop-2-en-1-one

C22H20F3NO — CID 143533226

IUPAC1-[2-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-2-(5,6,7,8-tetrahydroquinolin-3-yl)prop-2-en-1-one
SMILESC=C(C(=O)c1ccc(/C=C/C(F)(F)F)cc1C)c1cnc2c(c1)CCCC2
InChIInChI=1S/C22H20F3NO/c1-14-11-16(9-10-22(23,24)25)7-8-19(14)21(27)15(2)18-12-17-5-3-4-6-20(17)26-13-18/h7-13H,2-6H2,1H3/b10-9+
InChIKeyXXKWCSSTTRLOCH-MDZDMXLPSA-N
MW371.40 g/mol
LogP5.74
Rot. Bonds4

About 1-[2-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-2-(5,6,7,8-tetrahydroquinolin-3-yl)prop-2-en-1-one

1-[2-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-2-(5,6,7,8-tetrahydroquinolin-3-yl)prop-2-en-1-one (PubChem CID 143533226) has the molecular formula C22H20F3NO and a molecular weight of 371.40 g/mol. Its IUPAC name is 1-[2-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-2-(5,6,7,8-tetrahydroquinolin-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[2-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-2-(5,6,7,8-tetrahydroquinolin-3-yl)prop-2-en-1-one
PubChem CID143533226
Molecular FormulaC22H20F3NO
Molecular Weight371.40 g/mol
Exact Mass371.15
IUPAC Name1-[2-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-2-(5,6,7,8-tetrahydroquinolin-3-yl)prop-2-en-1-one
SMILESC=C(C(=O)c1ccc(/C=C/C(F)(F)F)cc1C)c1cnc2c(c1)CCCC2
InChIInChI=1S/C22H20F3NO/c1-14-11-16(9-10-22(23,24)25)7-8-19(14)21(27)15(2)18-12-17-5-3-4-6-20(17)26-13-18/h7-13H,2-6H2,1H3/b10-9+
InChIKeyXXKWCSSTTRLOCH-MDZDMXLPSA-N
XLogP5.74
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.40
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

naphthalen-1-yl(1-pentyl-5-(4-(trifluoromethyl)phenyl)-1H-pyrrol-3-yl)methanone
CID 44418368
Benzo(h)quinoline-5,6-dione
CID 163098
Phenyl[4-phenyl-8-(trifluoromethyl)quinolin-3-yl]methanone
CID 11360909
Jwh-372
CID 44418325
naphthalen-1-yl(1-pentyl-5-p-tolyl-1H-pyrrol-3-yl)methanone
CID 44418345
Jwh-364
CID 44418348
Insnnvnwdycobu-uhfffaoysa-
CID 13147660
2,2-Dimethyl-4-(1-oxidopyridin-1-ium-2-yl)-6-(1,1,2,2,2-pentafluoroethyl)naphthalen-1-one
CID 9864804
1(2H)-Naphthalenone, 3,4-dihydro-2-(3-pyridylmethylene)-
CID 1550302
1-Isoquinolinyl phenyl ketone
CID 280081
3,4-Dihydro-2-(4-pyridylmethyl)-1(2H)-naphthalenone
CID 3346379
Jwh-363
CID 44418338

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-2-(5,6,7,8-tetrahydroquinolin-3-yl)prop-2-en-1-one?
The IUPAC name of 1-[2-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-2-(5,6,7,8-tetrahydroquinolin-3-yl)prop-2-en-1-one (CID 143533226) is 1-[2-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-2-(5,6,7,8-tetrahydroquinolin-3-yl)prop-2-en-1-one.
What is the SMILES notation for 1-[2-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-2-(5,6,7,8-tetrahydroquinolin-3-yl)prop-2-en-1-one?
The canonical SMILES for 1-[2-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-2-(5,6,7,8-tetrahydroquinolin-3-yl)prop-2-en-1-one is C=C(C(=O)c1ccc(/C=C/C(F)(F)F)cc1C)c1cnc2c(c1)CCCC2.
What is the InChIKey of 1-[2-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-2-(5,6,7,8-tetrahydroquinolin-3-yl)prop-2-en-1-one?
The InChIKey is XXKWCSSTTRLOCH-MDZDMXLPSA-N. The full InChI is InChI=1S/C22H20F3NO/c1-14-11-16(9-10-22(23,24)25)7-8-19(14)21(27)15(2)18-12-17-5-3-4-6-20(17)26-13-18/h7-13H,2-6H2,1H3/b10-9+.
What are the key properties of 1-[2-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-2-(5,6,7,8-tetrahydroquinolin-3-yl)prop-2-en-1-one?
1-[2-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-2-(5,6,7,8-tetrahydroquinolin-3-yl)prop-2-en-1-one has a molecular weight of 371.40 g/mol, XLogP of 5.74, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-2-(5,6,7,8-tetrahydroquinolin-3-yl)prop-2-en-1-one is sourced from PubChem (CID 143533226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).