2-methoxyethyl (4S,7S)-7-(4-chlorophenyl)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

C26H25ClN2O6 — CID 7089954

IUPAC2-methoxyethyl (4S,7S)-7-(4-chlorophenyl)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
SMILESCOCCOC(=O)C1C(C)=NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H25ClN2O6/c1-15-23(26(31)35-12-11-34-2)24(17-5-9-20(10-6-17)29(32)33)25-21(28-15)13-18(14-22(25)30)16-3-7-19(27)8-4-16/h3-10,18,23-24H,11-14H2,1-2H3/t18-,23?,24+/m0/s1
InChIKeyXRJPEYXYRZQTSW-WHHGROKESA-N
MW496.95 g/mol
LogP5.01
Rot. Bonds7

About 2-methoxyethyl (4S,7S)-7-(4-chlorophenyl)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

2-methoxyethyl (4S,7S)-7-(4-chlorophenyl)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (PubChem CID 7089954) has the molecular formula C26H25ClN2O6 and a molecular weight of 496.95 g/mol. Its IUPAC name is 2-methoxyethyl (4S,7S)-7-(4-chlorophenyl)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl (4S,7S)-7-(4-chlorophenyl)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
PubChem CID7089954
Molecular FormulaC26H25ClN2O6
Molecular Weight496.95 g/mol
Exact Mass496.14
IUPAC Name2-methoxyethyl (4S,7S)-7-(4-chlorophenyl)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
SMILESCOCCOC(=O)C1C(C)=NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H25ClN2O6/c1-15-23(26(31)35-12-11-34-2)24(17-5-9-20(10-6-17)29(32)33)25-21(28-15)13-18(14-22(25)30)16-3-7-19(27)8-4-16/h3-10,18,23-24H,11-14H2,1-2H3/t18-,23?,24+/m0/s1
InChIKeyXRJPEYXYRZQTSW-WHHGROKESA-N
XLogP5.01
TPSA108.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.95
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methoxyethyl (4S,7R)-2-methyl-4-(4-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7088736
2-methoxyethyl (4R,7R)-4-(4-chlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7088696
2-methoxyethyl (4R,7S)-7-(4-chlorophenyl)-4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7083964
ethyl (4S,7S)-4,7-bis(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7909706
benzyl (4R,7S)-2-methyl-4-(4-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6969430
2-methoxyethyl 7-(4-chlorophenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 74712359
ethyl (4S,7R)-4-(4-chlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6966655
propyl (4R,7S)-7-(4-chlorophenyl)-4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7084108
2-phenylethyl (4R,7S)-7-(4-chlorophenyl)-4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7084116
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 (4S,7R)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7089859
2-methylpropyl (4S,7R)-7-(4-chlorophenyl)-4-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6968198

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (4S,7S)-7-(4-chlorophenyl)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The IUPAC name of 2-methoxyethyl (4S,7S)-7-(4-chlorophenyl)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (CID 7089954) is 2-methoxyethyl (4S,7S)-7-(4-chlorophenyl)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.
What is the SMILES notation for 2-methoxyethyl (4S,7S)-7-(4-chlorophenyl)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The canonical SMILES for 2-methoxyethyl (4S,7S)-7-(4-chlorophenyl)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is COCCOC(=O)C1C(C)=NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-methoxyethyl (4S,7S)-7-(4-chlorophenyl)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The InChIKey is XRJPEYXYRZQTSW-WHHGROKESA-N. The full InChI is InChI=1S/C26H25ClN2O6/c1-15-23(26(31)35-12-11-34-2)24(17-5-9-20(10-6-17)29(32)33)25-21(28-15)13-18(14-22(25)30)16-3-7-19(27)8-4-16/h3-10,18,23-24H,11-14H2,1-2H3/t18-,23?,24+/m0/s1.
What are the key properties of 2-methoxyethyl (4S,7S)-7-(4-chlorophenyl)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
2-methoxyethyl (4S,7S)-7-(4-chlorophenyl)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate has a molecular weight of 496.95 g/mol, XLogP of 5.01, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl (4S,7S)-7-(4-chlorophenyl)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is sourced from PubChem (CID 7089954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).