4-(4-bromophenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-2-carboxylic acid

C18H18BrNO3 — CID 46906829

IUPAC4-(4-bromophenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-2-carboxylic acid
SMILESCC1(C)CC(=O)C2=C(C1)NC(C(=O)O)=CC2c1ccc(Br)cc1
InChIInChI=1S/C18H18BrNO3/c1-18(2)8-14-16(15(21)9-18)12(7-13(20-14)17(22)23)10-3-5-11(19)6-4-10/h3-7,12,20H,8-9H2,1-2H3,(H,22,23)
InChIKeyPLPIJDPUECFISV-UHFFFAOYSA-N
MW376.25 g/mol
LogP3.75
Rot. Bonds2

About 4-(4-bromophenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-2-carboxylic acid

4-(4-bromophenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-2-carboxylic acid (PubChem CID 46906829) has the molecular formula C18H18BrNO3 and a molecular weight of 376.25 g/mol. Its IUPAC name is 4-(4-bromophenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-2-carboxylic acid.

Molecular Properties

Compound Name4-(4-bromophenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-2-carboxylic acid
PubChem CID46906829
Molecular FormulaC18H18BrNO3
Molecular Weight376.25 g/mol
Exact Mass375.05
IUPAC Name4-(4-bromophenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-2-carboxylic acid
SMILESCC1(C)CC(=O)C2=C(C1)NC(C(=O)O)=CC2c1ccc(Br)cc1
InChIInChI=1S/C18H18BrNO3/c1-18(2)8-14-16(15(21)9-18)12(7-13(20-14)17(22)23)10-3-5-11(19)6-4-10/h3-7,12,20H,8-9H2,1-2H3,(H,22,23)
InChIKeyPLPIJDPUECFISV-UHFFFAOYSA-N
XLogP3.75
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.25
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-(4-bromophenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-2-carboxylic acid with MolForge

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Related Compounds

4-(4-chlorophenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-2-carboxylic acid
CID 46906827
2-(4-bromophenyl)-7,7-dimethyl-4-(4-methylphenyl)-1,4,6,8-tetrahydroquinolin-5-one
CID 102037403
ethyl 4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-2-carboxylate
CID 46907035
4-(4-bromophenyl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinazoline-2,5-dione
CID 46242825
2,7,7-trimethyl-4-phenyl-1,4,6,8-tetrahydroquinolin-5-one
CID 25194423
(4S)-4-(4-bromophenyl)-2,7,7-trimethyl-3-(piperidine-1-carbonyl)-1,4,6,8-tetrahydroquinolin-5-one
CID 1316781
methyl (4S)-4-(4-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1099469
CID 54752337
CID 54752337
(4S)-4-(4-bromophenyl)-7,7-dimethyl-1,2,4,6,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
CID 42548603
benzyl (4S)-4-(4-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1103061
8,8-dimethyl-3,5-diphenyl-2,5,7,9-tetrahydro-1H-1,2-benzodiazepin-6-one
CID 3353892
(4R)-4-(4-bromophenyl)-3,7,7-trimethyl-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
CID 136856783

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-2-carboxylic acid?
The IUPAC name of 4-(4-bromophenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-2-carboxylic acid (CID 46906829) is 4-(4-bromophenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-2-carboxylic acid.
What is the SMILES notation for 4-(4-bromophenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-2-carboxylic acid?
The canonical SMILES for 4-(4-bromophenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-2-carboxylic acid is CC1(C)CC(=O)C2=C(C1)NC(C(=O)O)=CC2c1ccc(Br)cc1.
What is the InChIKey of 4-(4-bromophenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-2-carboxylic acid?
The InChIKey is PLPIJDPUECFISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO3/c1-18(2)8-14-16(15(21)9-18)12(7-13(20-14)17(22)23)10-3-5-11(19)6-4-10/h3-7,12,20H,8-9H2,1-2H3,(H,22,23).
What are the key properties of 4-(4-bromophenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-2-carboxylic acid?
4-(4-bromophenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-2-carboxylic acid has a molecular weight of 376.25 g/mol, XLogP of 3.75, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-2-carboxylic acid is sourced from PubChem (CID 46906829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).