cyclohexyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C30H32BrNO5 — CID 3131409

IUPACcyclohexyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOc1cc(C2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CC(c2ccccc2)C3)cc(Br)c1O
InChIInChI=1S/C30H32BrNO5/c1-17-26(30(35)37-21-11-7-4-8-12-21)27(20-13-22(31)29(34)25(16-20)36-2)28-23(32-17)14-19(15-24(28)33)18-9-5-3-6-10-18/h3,5-6,9-10,13,16,19,21,27,32,34H,4,7-8,11-12,14-15H2,1-2H3
InChIKeyAZFAUORCPLFXHF-UHFFFAOYSA-N
MW566.49 g/mol
LogP6.40
Rot. Bonds5

About cyclohexyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

cyclohexyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 3131409) has the molecular formula C30H32BrNO5 and a molecular weight of 566.49 g/mol. Its IUPAC name is cyclohexyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namecyclohexyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID3131409
Molecular FormulaC30H32BrNO5
Molecular Weight566.49 g/mol
Exact Mass565.15
IUPAC Namecyclohexyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOc1cc(C2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CC(c2ccccc2)C3)cc(Br)c1O
InChIInChI=1S/C30H32BrNO5/c1-17-26(30(35)37-21-11-7-4-8-12-21)27(20-13-22(31)29(34)25(16-20)36-2)28-23(32-17)14-19(15-24(28)33)18-9-5-3-6-10-18/h3,5-6,9-10,13,16,19,21,27,32,34H,4,7-8,11-12,14-15H2,1-2H3
InChIKeyAZFAUORCPLFXHF-UHFFFAOYSA-N
XLogP6.40
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.49
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

cyclohexyl 4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3112826
cyclohexyl (4R,7S)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1127395
cyclopentyl (4S,7S)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1117569
cyclohexyl (4R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1049419
cyclopentyl (4S,7R)-2-methyl-5-oxo-4,7-diphenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1360219
cyclopentyl (4S,7S)-4-(3-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1037378
cyclohexyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2864166
cyclohexyl (4S,7R)-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 94855901
cyclopentyl (4S,7S)-4-(3-bromo-4,5-dimethoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 98122435
cyclohexyl 4-(4-hydroxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2863207
cyclopentyl (4S)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 981411
cyclohexyl (4S,7R)-4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 98121860

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of cyclohexyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 3131409) is cyclohexyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for cyclohexyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for cyclohexyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is COc1cc(C2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CC(c2ccccc2)C3)cc(Br)c1O.
What is the InChIKey of cyclohexyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is AZFAUORCPLFXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32BrNO5/c1-17-26(30(35)37-21-11-7-4-8-12-21)27(20-13-22(31)29(34)25(16-20)36-2)28-23(32-17)14-19(15-24(28)33)18-9-5-3-6-10-18/h3,5-6,9-10,13,16,19,21,27,32,34H,4,7-8,11-12,14-15H2,1-2H3.
What are the key properties of cyclohexyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
cyclohexyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 566.49 g/mol, XLogP of 6.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 3131409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).