2-phenoxyethyl (4R,7S)-4-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

C33H32BrNO6 — CID 7090405

IUPAC2-phenoxyethyl (4R,7S)-4-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
SMILESCOc1cc(Br)c([C@H]2C3=C(C[C@H](c4ccccc4)CC3=O)N=C(C)C2C(=O)OCCOc2ccccc2)cc1OC
InChIInChI=1S/C33H32BrNO6/c1-20-30(33(37)41-15-14-40-23-12-8-5-9-13-23)31(24-18-28(38-2)29(39-3)19-25(24)34)32-26(35-20)16-22(17-27(32)36)21-10-6-4-7-11-21/h4-13,18-19,22,30-31H,14-17H2,1-3H3/t22-,30?,31+/m0/s1
InChIKeyWTOAAMQQXIBWBI-OBSRZKTRSA-N
MW618.52 g/mol
LogP6.66
Rot. Bonds9

About 2-phenoxyethyl (4R,7S)-4-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

2-phenoxyethyl (4R,7S)-4-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (PubChem CID 7090405) has the molecular formula C33H32BrNO6 and a molecular weight of 618.52 g/mol. Its IUPAC name is 2-phenoxyethyl (4R,7S)-4-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

Molecular Properties

Compound Name2-phenoxyethyl (4R,7S)-4-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
PubChem CID7090405
Molecular FormulaC33H32BrNO6
Molecular Weight618.52 g/mol
Exact Mass617.14
IUPAC Name2-phenoxyethyl (4R,7S)-4-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
SMILESCOc1cc(Br)c([C@H]2C3=C(C[C@H](c4ccccc4)CC3=O)N=C(C)C2C(=O)OCCOc2ccccc2)cc1OC
InChIInChI=1S/C33H32BrNO6/c1-20-30(33(37)41-15-14-40-23-12-8-5-9-13-23)31(24-18-28(38-2)29(39-3)19-25(24)34)32-26(35-20)16-22(17-27(32)36)21-10-6-4-7-11-21/h4-13,18-19,22,30-31H,14-17H2,1-3H3/t22-,30?,31+/m0/s1
InChIKeyWTOAAMQQXIBWBI-OBSRZKTRSA-N
XLogP6.66
TPSA83.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.52
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-phenoxyethyl (4R,7S)-4-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate with MolForge

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Related Compounds

2-phenoxyethyl (4S)-4-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7089673
cyclopentyl (4R,7S)-4-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7090377
2-phenoxyethyl (4R,7S)-4-(4-bromophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7102477
2-phenoxyethyl (4R,7S)-7-(3,4-dimethoxyphenyl)-4-(4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7853179
2-phenoxyethyl (4R,7S)-4-(4-hydroxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7090172
2-ethylsulfanylethyl (4S,7R)-4-(2-bromo-4,5-dimethoxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7090401
2-ethoxyethyl (4R,7S)-4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7102364
2-ethoxyethyl (4S,7R)-4-(2,5-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7090316
propyl (4S,7S)-4-(2-bromophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7902512
2-ethylsulfanylethyl (4R,7S)-4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7102458
2-ethylsulfanylethyl (4R,7R)-4-(2-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7090339
2-ethylsulfanylethyl (4S,7R)-4-(2-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7090338

Frequently Asked Questions

What is the IUPAC name of 2-phenoxyethyl (4R,7S)-4-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The IUPAC name of 2-phenoxyethyl (4R,7S)-4-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (CID 7090405) is 2-phenoxyethyl (4R,7S)-4-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.
What is the SMILES notation for 2-phenoxyethyl (4R,7S)-4-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The canonical SMILES for 2-phenoxyethyl (4R,7S)-4-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is COc1cc(Br)c([C@H]2C3=C(C[C@H](c4ccccc4)CC3=O)N=C(C)C2C(=O)OCCOc2ccccc2)cc1OC.
What is the InChIKey of 2-phenoxyethyl (4R,7S)-4-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The InChIKey is WTOAAMQQXIBWBI-OBSRZKTRSA-N. The full InChI is InChI=1S/C33H32BrNO6/c1-20-30(33(37)41-15-14-40-23-12-8-5-9-13-23)31(24-18-28(38-2)29(39-3)19-25(24)34)32-26(35-20)16-22(17-27(32)36)21-10-6-4-7-11-21/h4-13,18-19,22,30-31H,14-17H2,1-3H3/t22-,30?,31+/m0/s1.
What are the key properties of 2-phenoxyethyl (4R,7S)-4-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
2-phenoxyethyl (4R,7S)-4-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate has a molecular weight of 618.52 g/mol, XLogP of 6.66, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyethyl (4R,7S)-4-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is sourced from PubChem (CID 7090405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).