2-methoxyethyl 7-(2-chlorophenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate

C26H25ClN2O6 — CID 3566577

IUPAC2-methoxyethyl 7-(2-chlorophenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOCCOC(=O)C1=C(C)NC2=CC(c3ccccc3Cl)CC(=O)C2C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C26H25ClN2O6/c1-15-23(26(31)35-11-10-34-2)24(16-6-5-7-18(12-16)29(32)33)25-21(28-15)13-17(14-22(25)30)19-8-3-4-9-20(19)27/h3-9,12-13,17,24-25,28H,10-11,14H2,1-2H3
InChIKeyACIGPRVHXJBKRQ-UHFFFAOYSA-N
MW496.95 g/mol
LogP4.66
Rot. Bonds7

About 2-methoxyethyl 7-(2-chlorophenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate

2-methoxyethyl 7-(2-chlorophenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 3566577) has the molecular formula C26H25ClN2O6 and a molecular weight of 496.95 g/mol. Its IUPAC name is 2-methoxyethyl 7-(2-chlorophenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 7-(2-chlorophenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID3566577
Molecular FormulaC26H25ClN2O6
Molecular Weight496.95 g/mol
Exact Mass496.14
IUPAC Name2-methoxyethyl 7-(2-chlorophenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOCCOC(=O)C1=C(C)NC2=CC(c3ccccc3Cl)CC(=O)C2C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C26H25ClN2O6/c1-15-23(26(31)35-11-10-34-2)24(16-6-5-7-18(12-16)29(32)33)25-21(28-15)13-17(14-22(25)30)19-8-3-4-9-20(19)27/h3-9,12-13,17,24-25,28H,10-11,14H2,1-2H3
InChIKeyACIGPRVHXJBKRQ-UHFFFAOYSA-N
XLogP4.66
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.95
LogP ≤ 54.66
H-Bond Donors ≤ 51
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'}

Analyze 2-methoxyethyl 7-(2-chlorophenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 7-(4-methoxyphenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4289319
methyl 7-(3,4-dimethoxyphenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4754726
propan-2-yl 7-(3,4-dimethoxyphenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4754778
methyl 4-(2-chlorophenyl)-2-methyl-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 3294477
3-O-ethyl 5-O-(2-methoxyethyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 51666645
2-methoxyethyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-5-propyl-1,4-dihydropyridine-3-carboxylate
CID 98392056
3-O-methyl 5-O-(2-nitrooxyethyl) (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 139053925
cyclohexyl 2-methyl-4-(4-nitrophenyl)-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4048218
bis(2-aminoethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;dihydrochloride
CID 70103681
3-O-(2-methoxyethyl) 6-O-methyl (4R,6R,7R)-2,7-dimethyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51406726
2-phenylethyl 7-(4-chlorophenyl)-4-(2,3-dimethoxyphenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4572831
bis(3-pyridin-4-ylpropyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 25140142

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 7-(2-chlorophenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of 2-methoxyethyl 7-(2-chlorophenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate (CID 3566577) is 2-methoxyethyl 7-(2-chlorophenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for 2-methoxyethyl 7-(2-chlorophenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for 2-methoxyethyl 7-(2-chlorophenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate is COCCOC(=O)C1=C(C)NC2=CC(c3ccccc3Cl)CC(=O)C2C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-methoxyethyl 7-(2-chlorophenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is ACIGPRVHXJBKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2O6/c1-15-23(26(31)35-11-10-34-2)24(16-6-5-7-18(12-16)29(32)33)25-21(28-15)13-17(14-22(25)30)19-8-3-4-9-20(19)27/h3-9,12-13,17,24-25,28H,10-11,14H2,1-2H3.
What are the key properties of 2-methoxyethyl 7-(2-chlorophenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate?
2-methoxyethyl 7-(2-chlorophenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 496.95 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 7-(2-chlorophenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 3566577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).