cyclohexyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C31H33BrClNO5 — CID 2864166

IUPACcyclohexyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCOc1cc(C2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CC(c2ccc(Cl)cc2)C3)cc(Br)c1O
InChIInChI=1S/C31H33BrClNO5/c1-3-38-26-16-20(13-23(32)30(26)36)28-27(31(37)39-22-7-5-4-6-8-22)17(2)34-24-14-19(15-25(35)29(24)28)18-9-11-21(33)12-10-18/h9-13,16,19,22,28,34,36H,3-8,14-15H2,1-2H3
InChIKeyNQNFBJVDSBFERH-UHFFFAOYSA-N
MW614.96 g/mol
LogP7.44
Rot. Bonds6

About cyclohexyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

cyclohexyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 2864166) has the molecular formula C31H33BrClNO5 and a molecular weight of 614.96 g/mol. Its IUPAC name is cyclohexyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namecyclohexyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID2864166
Molecular FormulaC31H33BrClNO5
Molecular Weight614.96 g/mol
Exact Mass613.12
IUPAC Namecyclohexyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCOc1cc(C2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CC(c2ccc(Cl)cc2)C3)cc(Br)c1O
InChIInChI=1S/C31H33BrClNO5/c1-3-38-26-16-20(13-23(32)30(26)36)28-27(31(37)39-22-7-5-4-6-8-22)17(2)34-24-14-19(15-25(35)29(24)28)18-9-11-21(33)12-10-18/h9-13,16,19,22,28,34,36H,3-8,14-15H2,1-2H3
InChIKeyNQNFBJVDSBFERH-UHFFFAOYSA-N
XLogP7.44
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.96
LogP ≤ 57.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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 (4R,7R)-7-(4-chlorophenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51449847
2-methoxyethyl (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 51433778
2-methylpropyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2863453
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
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
cyclohexyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3122524
cyclohexyl (4R,7S)-7-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 98120859
cyclopentyl (4S,7S)-4-(4-ethoxy-3-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1037546
cyclopentyl 7-(4-chlorophenyl)-2-methyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2863673
cyclohexyl (4R,7S)-7-(4-chlorophenyl)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51389462
cyclopentyl 4-(4-chlorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2863953

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of 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) is cyclohexyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for cyclohexyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for cyclohexyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CCOc1cc(C2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CC(c2ccc(Cl)cc2)C3)cc(Br)c1O.
What is the InChIKey of cyclohexyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is NQNFBJVDSBFERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33BrClNO5/c1-3-38-26-16-20(13-23(32)30(26)36)28-27(31(37)39-22-7-5-4-6-8-22)17(2)34-24-14-19(15-25(35)29(24)28)18-9-11-21(33)12-10-18/h9-13,16,19,22,28,34,36H,3-8,14-15H2,1-2H3.
What are the key properties of cyclohexyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
cyclohexyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 614.96 g/mol, XLogP of 7.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 2864166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).