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

C27H28BrNO6 — CID 7089673

IUPAC2-phenoxyethyl (4S)-4-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
SMILESCOc1cc(Br)c([C@@H]2C3=C(CCCC3=O)N=C(C)C2C(=O)OCCOc2ccccc2)cc1OC
InChIInChI=1S/C27H28BrNO6/c1-16-24(27(31)35-13-12-34-17-8-5-4-6-9-17)25(26-20(29-16)10-7-11-21(26)30)18-14-22(32-2)23(33-3)15-19(18)28/h4-6,8-9,14-15,24-25H,7,10-13H2,1-3H3/t24?,25-/m0/s1
InChIKeyXBSSMKGGPGUJNH-BBMPLOMVSA-N
MW542.43 g/mol
LogP5.27
Rot. Bonds8

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

2-phenoxyethyl (4S)-4-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (PubChem CID 7089673) has the molecular formula C27H28BrNO6 and a molecular weight of 542.43 g/mol. Its IUPAC name is 2-phenoxyethyl (4S)-4-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

Molecular Properties

Compound Name2-phenoxyethyl (4S)-4-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
PubChem CID7089673
Molecular FormulaC27H28BrNO6
Molecular Weight542.43 g/mol
Exact Mass541.11
IUPAC Name2-phenoxyethyl (4S)-4-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
SMILESCOc1cc(Br)c([C@@H]2C3=C(CCCC3=O)N=C(C)C2C(=O)OCCOc2ccccc2)cc1OC
InChIInChI=1S/C27H28BrNO6/c1-16-24(27(31)35-13-12-34-17-8-5-4-6-9-17)25(26-20(29-16)10-7-11-21(26)30)18-14-22(32-2)23(33-3)15-19(18)28/h4-6,8-9,14-15,24-25H,7,10-13H2,1-3H3/t24?,25-/m0/s1
InChIKeyXBSSMKGGPGUJNH-BBMPLOMVSA-N
XLogP5.27
TPSA83.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.43
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-phenoxyethyl (4R)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7089667
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
butyl (4R)-4-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7089803
2-phenoxyethyl (4R)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7089670
2-phenoxyethyl (4R)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7102642
2-phenoxyethyl (4S)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7102643
2-phenylethyl (4R)-4-(2,5-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7853114
2-phenylethyl (4S)-4-(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6967703
propyl (4R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7087101
ethyl (4R)-4-(3-bromo-4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7085839
pentyl (4S)-4-(2-butoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7089038
propyl (4R)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7087080

Frequently Asked Questions

What is the IUPAC name of 2-phenoxyethyl (4S)-4-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The IUPAC name of 2-phenoxyethyl (4S)-4-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (CID 7089673) is 2-phenoxyethyl (4S)-4-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.
What is the SMILES notation for 2-phenoxyethyl (4S)-4-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The canonical SMILES for 2-phenoxyethyl (4S)-4-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is COc1cc(Br)c([C@@H]2C3=C(CCCC3=O)N=C(C)C2C(=O)OCCOc2ccccc2)cc1OC.
What is the InChIKey of 2-phenoxyethyl (4S)-4-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The InChIKey is XBSSMKGGPGUJNH-BBMPLOMVSA-N. The full InChI is InChI=1S/C27H28BrNO6/c1-16-24(27(31)35-13-12-34-17-8-5-4-6-9-17)25(26-20(29-16)10-7-11-21(26)30)18-14-22(32-2)23(33-3)15-19(18)28/h4-6,8-9,14-15,24-25H,7,10-13H2,1-3H3/t24?,25-/m0/s1.
What are the key properties of 2-phenoxyethyl (4S)-4-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
2-phenoxyethyl (4S)-4-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate has a molecular weight of 542.43 g/mol, XLogP of 5.27, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyethyl (4S)-4-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is sourced from PubChem (CID 7089673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).