3-acetyl-4-(4-bromophenyl)-2,6,6-trimethyl-1,4,7,8-tetrahydroquinolin-5-one

C20H22BrNO2 — CID 10834122

IUPAC3-acetyl-4-(4-bromophenyl)-2,6,6-trimethyl-1,4,7,8-tetrahydroquinolin-5-one
SMILESCC(=O)C1=C(C)NC2=C(C(=O)C(C)(C)CC2)C1c1ccc(Br)cc1
InChIInChI=1S/C20H22BrNO2/c1-11-16(12(2)23)17(13-5-7-14(21)8-6-13)18-15(22-11)9-10-20(3,4)19(18)24/h5-8,17,22H,9-10H2,1-4H3
InChIKeyJCTVVYWDUQLJCM-UHFFFAOYSA-N
MW388.31 g/mol
LogP4.64
Rot. Bonds2

About 3-acetyl-4-(4-bromophenyl)-2,6,6-trimethyl-1,4,7,8-tetrahydroquinolin-5-one

3-acetyl-4-(4-bromophenyl)-2,6,6-trimethyl-1,4,7,8-tetrahydroquinolin-5-one (PubChem CID 10834122) has the molecular formula C20H22BrNO2 and a molecular weight of 388.31 g/mol. Its IUPAC name is 3-acetyl-4-(4-bromophenyl)-2,6,6-trimethyl-1,4,7,8-tetrahydroquinolin-5-one.

Molecular Properties

Compound Name3-acetyl-4-(4-bromophenyl)-2,6,6-trimethyl-1,4,7,8-tetrahydroquinolin-5-one
PubChem CID10834122
Molecular FormulaC20H22BrNO2
Molecular Weight388.31 g/mol
Exact Mass387.08
IUPAC Name3-acetyl-4-(4-bromophenyl)-2,6,6-trimethyl-1,4,7,8-tetrahydroquinolin-5-one
SMILESCC(=O)C1=C(C)NC2=C(C(=O)C(C)(C)CC2)C1c1ccc(Br)cc1
InChIInChI=1S/C20H22BrNO2/c1-11-16(12(2)23)17(13-5-7-14(21)8-6-13)18-15(22-11)9-10-20(3,4)19(18)24/h5-8,17,22H,9-10H2,1-4H3
InChIKeyJCTVVYWDUQLJCM-UHFFFAOYSA-N
XLogP4.64
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.31
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-acetyl-4-(4-bromophenyl)-2-methyl-4,6,7,8-tetrahydro-1H-quinolin-5-one
CID 14955175
methyl 2,6,6-trimethyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-1,4,7,8-tetrahydroquinoline-3-carboxylate
CID 101090388
methyl 2,6,6-trimethyl-4-(3-methylphenyl)-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate
CID 11823986
ethyl (4S)-4-(5-bromo-1H-indol-3-yl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate;ethyl (4R)-4-(5-bromo-1H-indol-3-yl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate
CID 139084878
3-acetyl-4-(4-methoxyphenyl)-2-methyl-4,6,7,8-tetrahydro-1H-quinolin-5-one
CID 14955184
ethyl (4S)-5-acetyl-4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 50940643
methyl (4S)-4-(4-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1099469
cyclopentyl 4-(4-bromophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2855825
(4S)-4-(4-bromophenyl)-2,7,7-trimethyl-3-(piperidine-1-carbonyl)-1,4,6,8-tetrahydroquinolin-5-one
CID 1316781
methyl 4-(2,4-difluorophenyl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate
CID 11846111
(4R)-4-(4-bromophenyl)-2-methyl-N-(6-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 1022569
4-(4-bromophenyl)-2-methyl-N-(6-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 4174216

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-4-(4-bromophenyl)-2,6,6-trimethyl-1,4,7,8-tetrahydroquinolin-5-one?
The IUPAC name of 3-acetyl-4-(4-bromophenyl)-2,6,6-trimethyl-1,4,7,8-tetrahydroquinolin-5-one (CID 10834122) is 3-acetyl-4-(4-bromophenyl)-2,6,6-trimethyl-1,4,7,8-tetrahydroquinolin-5-one.
What is the SMILES notation for 3-acetyl-4-(4-bromophenyl)-2,6,6-trimethyl-1,4,7,8-tetrahydroquinolin-5-one?
The canonical SMILES for 3-acetyl-4-(4-bromophenyl)-2,6,6-trimethyl-1,4,7,8-tetrahydroquinolin-5-one is CC(=O)C1=C(C)NC2=C(C(=O)C(C)(C)CC2)C1c1ccc(Br)cc1.
What is the InChIKey of 3-acetyl-4-(4-bromophenyl)-2,6,6-trimethyl-1,4,7,8-tetrahydroquinolin-5-one?
The InChIKey is JCTVVYWDUQLJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrNO2/c1-11-16(12(2)23)17(13-5-7-14(21)8-6-13)18-15(22-11)9-10-20(3,4)19(18)24/h5-8,17,22H,9-10H2,1-4H3.
What are the key properties of 3-acetyl-4-(4-bromophenyl)-2,6,6-trimethyl-1,4,7,8-tetrahydroquinolin-5-one?
3-acetyl-4-(4-bromophenyl)-2,6,6-trimethyl-1,4,7,8-tetrahydroquinolin-5-one has a molecular weight of 388.31 g/mol, XLogP of 4.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-4-(4-bromophenyl)-2,6,6-trimethyl-1,4,7,8-tetrahydroquinolin-5-one is sourced from PubChem (CID 10834122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).