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

C32H30BrNO5 — CID 7102477

IUPAC2-phenoxyethyl (4R,7S)-4-(4-bromophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
SMILESCOc1ccc([C@@H]2CC(=O)C3=C(C2)N=C(C)C(C(=O)OCCOc2ccccc2)[C@@H]3c2ccc(Br)cc2)cc1
InChIInChI=1S/C32H30BrNO5/c1-20-29(32(36)39-17-16-38-26-6-4-3-5-7-26)30(22-8-12-24(33)13-9-22)31-27(34-20)18-23(19-28(31)35)21-10-14-25(37-2)15-11-21/h3-15,23,29-30H,16-19H2,1-2H3/t23-,29?,30-/m0/s1
InChIKeyXBRBRMBJPQOCRH-GKNJXCEMSA-N
MW588.50 g/mol
LogP6.66
Rot. Bonds8

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

2-phenoxyethyl (4R,7S)-4-(4-bromophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (PubChem CID 7102477) has the molecular formula C32H30BrNO5 and a molecular weight of 588.50 g/mol. Its IUPAC name is 2-phenoxyethyl (4R,7S)-4-(4-bromophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

Molecular Properties

Compound Name2-phenoxyethyl (4R,7S)-4-(4-bromophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
PubChem CID7102477
Molecular FormulaC32H30BrNO5
Molecular Weight588.50 g/mol
Exact Mass587.13
IUPAC Name2-phenoxyethyl (4R,7S)-4-(4-bromophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
SMILESCOc1ccc([C@@H]2CC(=O)C3=C(C2)N=C(C)C(C(=O)OCCOc2ccccc2)[C@@H]3c2ccc(Br)cc2)cc1
InChIInChI=1S/C32H30BrNO5/c1-20-29(32(36)39-17-16-38-26-6-4-3-5-7-26)30(22-8-12-24(33)13-9-22)31-27(34-20)18-23(19-28(31)35)21-10-14-25(37-2)15-11-21/h3-15,23,29-30H,16-19H2,1-2H3/t23-,29?,30-/m0/s1
InChIKeyXBRBRMBJPQOCRH-GKNJXCEMSA-N
XLogP6.66
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.50
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

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-ethoxyethyl (4R,7S)-4-(4-bromophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7090459
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
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-methoxyethyl (4R,7S)-4-(3-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7090136
2-methoxyethyl (4S,7R)-4-(4-acetyloxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7089977
methyl 7-(4-methoxyphenyl)-2-methyl-5-oxo-4-(4-propoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 90693815
methyl (4S,7R)-4,7-bis(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6968776
2-methoxyethyl (4R,7R)-4-(4-chlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7088696
ethyl (4S,7S)-4-[4-(dimethylamino)phenyl]-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6959991
2-phenylethyl (4S,7R)-2-methyl-5-oxo-7-phenyl-4-pyridin-4-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7084424
2-phenylethyl (4R,7S)-4-(3-bromophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7089892

Frequently Asked Questions

What is the IUPAC name of 2-phenoxyethyl (4R,7S)-4-(4-bromophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The IUPAC name of 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) is 2-phenoxyethyl (4R,7S)-4-(4-bromophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.
What is the SMILES notation for 2-phenoxyethyl (4R,7S)-4-(4-bromophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The canonical SMILES for 2-phenoxyethyl (4R,7S)-4-(4-bromophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is COc1ccc([C@@H]2CC(=O)C3=C(C2)N=C(C)C(C(=O)OCCOc2ccccc2)[C@@H]3c2ccc(Br)cc2)cc1.
What is the InChIKey of 2-phenoxyethyl (4R,7S)-4-(4-bromophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The InChIKey is XBRBRMBJPQOCRH-GKNJXCEMSA-N. The full InChI is InChI=1S/C32H30BrNO5/c1-20-29(32(36)39-17-16-38-26-6-4-3-5-7-26)30(22-8-12-24(33)13-9-22)31-27(34-20)18-23(19-28(31)35)21-10-14-25(37-2)15-11-21/h3-15,23,29-30H,16-19H2,1-2H3/t23-,29?,30-/m0/s1.
What are the key properties of 2-phenoxyethyl (4R,7S)-4-(4-bromophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
2-phenoxyethyl (4R,7S)-4-(4-bromophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate has a molecular weight of 588.50 g/mol, XLogP of 6.66, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyethyl (4R,7S)-4-(4-bromophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is sourced from PubChem (CID 7102477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).