2,7,7-trimethyl-4-phenyl-1,4,6,8-tetrahydroquinolin-5-one

C18H21NO — CID 25194423

IUPAC2,7,7-trimethyl-4-phenyl-1,4,6,8-tetrahydroquinolin-5-one
SMILESCC1=CC(c2ccccc2)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C18H21NO/c1-12-9-14(13-7-5-4-6-8-13)17-15(19-12)10-18(2,3)11-16(17)20/h4-9,14,19H,10-11H2,1-3H3
InChIKeyNWKDTTJAAUHYNR-UHFFFAOYSA-N
MW267.37 g/mol
LogP3.92
Rot. Bonds1

About 2,7,7-trimethyl-4-phenyl-1,4,6,8-tetrahydroquinolin-5-one

2,7,7-trimethyl-4-phenyl-1,4,6,8-tetrahydroquinolin-5-one (PubChem CID 25194423) has the molecular formula C18H21NO and a molecular weight of 267.37 g/mol. Its IUPAC name is 2,7,7-trimethyl-4-phenyl-1,4,6,8-tetrahydroquinolin-5-one.

Molecular Properties

Compound Name2,7,7-trimethyl-4-phenyl-1,4,6,8-tetrahydroquinolin-5-one
PubChem CID25194423
Molecular FormulaC18H21NO
Molecular Weight267.37 g/mol
Exact Mass267.16
IUPAC Name2,7,7-trimethyl-4-phenyl-1,4,6,8-tetrahydroquinolin-5-one
SMILESCC1=CC(c2ccccc2)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C18H21NO/c1-12-9-14(13-7-5-4-6-8-13)17-15(19-12)10-18(2,3)11-16(17)20/h4-9,14,19H,10-11H2,1-3H3
InChIKeyNWKDTTJAAUHYNR-UHFFFAOYSA-N
XLogP3.92
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

8,8-dimethyl-3,5-diphenyl-2,5,7,9-tetrahydro-1H-1,2-benzodiazepin-6-one
CID 3353892
4-(4-chlorophenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-2-carboxylic acid
CID 46906827
(6S)-9,9-dimethyl-6-phenyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 667861
4-(4-bromophenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-2-carboxylic acid
CID 46906829
2-ethyl-7,7-dimethyl-4-(3-phenoxyphenyl)-1,4,6,8-tetrahydroquinolin-5-one
CID 4998460
2-(4-bromophenyl)-7,7-dimethyl-4-(4-methylphenyl)-1,4,6,8-tetrahydroquinolin-5-one
CID 102037403
2-methyl-4-(4-phenoxyphenyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one
CID 141343816
(3R,4R)-7,7-dimethyl-2,5-dioxo-4-phenyl-3,4,6,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 910627
(10R)-7,7-dimethyl-10-phenyl-5,6,8,10-tetrahydroindeno[1,2-b]quinoline-9,11-dione
CID 1211712
3,3,6,6-tetramethyl-9-(4-methylphenyl)-2,4,5,7,9,10-hexahydroacridine-1,8-dione
CID 985441
7,7-dimethyl-5-oxo-4-phenyl-2-sulfanyl-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 14737589
(5S)-8,8-dimethyl-5-phenyl-5,7,9,10-tetrahydro-4H-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
CID 135929762

Frequently Asked Questions

What is the IUPAC name of 2,7,7-trimethyl-4-phenyl-1,4,6,8-tetrahydroquinolin-5-one?
The IUPAC name of 2,7,7-trimethyl-4-phenyl-1,4,6,8-tetrahydroquinolin-5-one (CID 25194423) is 2,7,7-trimethyl-4-phenyl-1,4,6,8-tetrahydroquinolin-5-one.
What is the SMILES notation for 2,7,7-trimethyl-4-phenyl-1,4,6,8-tetrahydroquinolin-5-one?
The canonical SMILES for 2,7,7-trimethyl-4-phenyl-1,4,6,8-tetrahydroquinolin-5-one is CC1=CC(c2ccccc2)C2=C(CC(C)(C)CC2=O)N1.
What is the InChIKey of 2,7,7-trimethyl-4-phenyl-1,4,6,8-tetrahydroquinolin-5-one?
The InChIKey is NWKDTTJAAUHYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO/c1-12-9-14(13-7-5-4-6-8-13)17-15(19-12)10-18(2,3)11-16(17)20/h4-9,14,19H,10-11H2,1-3H3.
What are the key properties of 2,7,7-trimethyl-4-phenyl-1,4,6,8-tetrahydroquinolin-5-one?
2,7,7-trimethyl-4-phenyl-1,4,6,8-tetrahydroquinolin-5-one has a molecular weight of 267.37 g/mol, XLogP of 3.92, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7,7-trimethyl-4-phenyl-1,4,6,8-tetrahydroquinolin-5-one is sourced from PubChem (CID 25194423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).