2-ethyl-7,7-dimethyl-4-(3-phenoxyphenyl)-1,4,6,8-tetrahydroquinolin-5-one

C25H27NO2 — CID 4998460

IUPAC2-ethyl-7,7-dimethyl-4-(3-phenoxyphenyl)-1,4,6,8-tetrahydroquinolin-5-one
SMILESCCC1=CC(c2cccc(Oc3ccccc3)c2)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C25H27NO2/c1-4-18-14-21(24-22(26-18)15-25(2,3)16-23(24)27)17-9-8-12-20(13-17)28-19-10-6-5-7-11-19/h5-14,21,26H,4,15-16H2,1-3H3
InChIKeyMNGHRFLADCZLEV-UHFFFAOYSA-N
MW373.50 g/mol
LogP6.10
Rot. Bonds4

About 2-ethyl-7,7-dimethyl-4-(3-phenoxyphenyl)-1,4,6,8-tetrahydroquinolin-5-one

2-ethyl-7,7-dimethyl-4-(3-phenoxyphenyl)-1,4,6,8-tetrahydroquinolin-5-one (PubChem CID 4998460) has the molecular formula C25H27NO2 and a molecular weight of 373.50 g/mol. Its IUPAC name is 2-ethyl-7,7-dimethyl-4-(3-phenoxyphenyl)-1,4,6,8-tetrahydroquinolin-5-one.

Molecular Properties

Compound Name2-ethyl-7,7-dimethyl-4-(3-phenoxyphenyl)-1,4,6,8-tetrahydroquinolin-5-one
PubChem CID4998460
Molecular FormulaC25H27NO2
Molecular Weight373.50 g/mol
Exact Mass373.20
IUPAC Name2-ethyl-7,7-dimethyl-4-(3-phenoxyphenyl)-1,4,6,8-tetrahydroquinolin-5-one
SMILESCCC1=CC(c2cccc(Oc3ccccc3)c2)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C25H27NO2/c1-4-18-14-21(24-22(26-18)15-25(2,3)16-23(24)27)17-9-8-12-20(13-17)28-19-10-6-5-7-11-19/h5-14,21,26H,4,15-16H2,1-3H3
InChIKeyMNGHRFLADCZLEV-UHFFFAOYSA-N
XLogP6.10
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.50
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2,7,7-trimethyl-5-oxo-4-(3-phenoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3107302
2,7,7-trimethyl-4-phenyl-1,4,6,8-tetrahydroquinolin-5-one
CID 25194423
1-benzyl-8,8-dimethyl-5-(3-phenoxyphenyl)-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 23799513
6,6-dimethyl-9-(3-phenoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 2952059
(5R)-1,3,8,8-tetramethyl-5-(3-phenoxyphenyl)-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 41092551
4-(3-ethoxyphenyl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione
CID 2997436
(4R)-7,7-dimethyl-4-(3-phenylmethoxyphenyl)-3,4,6,8-tetrahydro-1H-quinazoline-2,5-dione
CID 7860441
2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethyl 2,7,7-trimethyl-5-oxo-4-(3-phenoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 143690361
8,8-dimethyl-3,5-diphenyl-2,5,7,9-tetrahydro-1H-1,2-benzodiazepin-6-one
CID 3353892
9-[3-(1H-benzimidazol-2-yloxy)phenyl]-3-ethyl-6,6-dimethyl-4,5,7,9-tetrahydro-2H-pyrrolo[3,4-b]quinolin-8-one
CID 70645395
(10S)-10-(3-methoxyphenyl)-7,7-dimethyl-5,6,8,10-tetrahydroindeno[1,2-b]quinoline-9,11-dione
CID 1167774
9-[3-(2,4-dinitrophenoxy)phenyl]-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione
CID 126095527

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-7,7-dimethyl-4-(3-phenoxyphenyl)-1,4,6,8-tetrahydroquinolin-5-one?
The IUPAC name of 2-ethyl-7,7-dimethyl-4-(3-phenoxyphenyl)-1,4,6,8-tetrahydroquinolin-5-one (CID 4998460) is 2-ethyl-7,7-dimethyl-4-(3-phenoxyphenyl)-1,4,6,8-tetrahydroquinolin-5-one.
What is the SMILES notation for 2-ethyl-7,7-dimethyl-4-(3-phenoxyphenyl)-1,4,6,8-tetrahydroquinolin-5-one?
The canonical SMILES for 2-ethyl-7,7-dimethyl-4-(3-phenoxyphenyl)-1,4,6,8-tetrahydroquinolin-5-one is CCC1=CC(c2cccc(Oc3ccccc3)c2)C2=C(CC(C)(C)CC2=O)N1.
What is the InChIKey of 2-ethyl-7,7-dimethyl-4-(3-phenoxyphenyl)-1,4,6,8-tetrahydroquinolin-5-one?
The InChIKey is MNGHRFLADCZLEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO2/c1-4-18-14-21(24-22(26-18)15-25(2,3)16-23(24)27)17-9-8-12-20(13-17)28-19-10-6-5-7-11-19/h5-14,21,26H,4,15-16H2,1-3H3.
What are the key properties of 2-ethyl-7,7-dimethyl-4-(3-phenoxyphenyl)-1,4,6,8-tetrahydroquinolin-5-one?
2-ethyl-7,7-dimethyl-4-(3-phenoxyphenyl)-1,4,6,8-tetrahydroquinolin-5-one has a molecular weight of 373.50 g/mol, XLogP of 6.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-7,7-dimethyl-4-(3-phenoxyphenyl)-1,4,6,8-tetrahydroquinolin-5-one is sourced from PubChem (CID 4998460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).