2-methoxyethyl 4-(4-methoxycarbonylphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C29H31NO7 — CID 4525866

IUPAC2-methoxyethyl 4-(4-methoxycarbonylphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccccc3OC)C2)C1c1ccc(C(=O)OC)cc1
InChIInChI=1S/C29H31NO7/c1-17-25(29(33)37-14-13-34-2)26(18-9-11-19(12-10-18)28(32)36-4)27-22(30-17)15-20(16-23(27)31)21-7-5-6-8-24(21)35-3/h5-12,20,26,30H,13-16H2,1-4H3
InChIKeyTVNPZWCNNXNQHN-UHFFFAOYSA-N
MW505.57 g/mol
LogP4.03
Rot. Bonds8

About 2-methoxyethyl 4-(4-methoxycarbonylphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

2-methoxyethyl 4-(4-methoxycarbonylphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 4525866) has the molecular formula C29H31NO7 and a molecular weight of 505.57 g/mol. Its IUPAC name is 2-methoxyethyl 4-(4-methoxycarbonylphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 4-(4-methoxycarbonylphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID4525866
Molecular FormulaC29H31NO7
Molecular Weight505.57 g/mol
Exact Mass505.21
IUPAC Name2-methoxyethyl 4-(4-methoxycarbonylphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccccc3OC)C2)C1c1ccc(C(=O)OC)cc1
InChIInChI=1S/C29H31NO7/c1-17-25(29(33)37-14-13-34-2)26(18-9-11-19(12-10-18)28(32)36-4)27-22(30-17)15-20(16-23(27)31)21-7-5-6-8-24(21)35-3/h5-12,20,26,30H,13-16H2,1-4H3
InChIKeyTVNPZWCNNXNQHN-UHFFFAOYSA-N
XLogP4.03
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.57
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

cyclopentyl (4R,7S)-4-(4-methoxycarbonylphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1325171
[(2S)-oxolan-2-yl]methyl (4S,7S)-4-(4-methoxycarbonylphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 28634634
methyl (4S,7R)-4-(4-chlorophenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1073780
ethyl 4-(4-chlorophenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 23745750
2-phenoxyethyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(4-methoxycarbonylphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 98182912
2-phenoxyethyl (4R,7S)-7-(3,4-dimethoxyphenyl)-4-(4-methoxycarbonylphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 98182914
2-methoxyethyl 4-(4-methoxycarbonylphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3149807
methyl (4S,7S)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1325369
methyl (4R,7S)-7-(3,4-dimethoxyphenyl)-4-(4-methoxycarbonylphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 995633
benzyl 7-(3,4-dimethoxyphenyl)-4-(4-methoxycarbonylphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3139472
butyl 4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 171489357
2-phenylethyl (4R,7S)-4-(2-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1084604

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 4-(4-methoxycarbonylphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of 2-methoxyethyl 4-(4-methoxycarbonylphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 4525866) is 2-methoxyethyl 4-(4-methoxycarbonylphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for 2-methoxyethyl 4-(4-methoxycarbonylphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for 2-methoxyethyl 4-(4-methoxycarbonylphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccccc3OC)C2)C1c1ccc(C(=O)OC)cc1.
What is the InChIKey of 2-methoxyethyl 4-(4-methoxycarbonylphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is TVNPZWCNNXNQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO7/c1-17-25(29(33)37-14-13-34-2)26(18-9-11-19(12-10-18)28(32)36-4)27-22(30-17)15-20(16-23(27)31)21-7-5-6-8-24(21)35-3/h5-12,20,26,30H,13-16H2,1-4H3.
What are the key properties of 2-methoxyethyl 4-(4-methoxycarbonylphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
2-methoxyethyl 4-(4-methoxycarbonylphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 505.57 g/mol, XLogP of 4.03, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 4-(4-methoxycarbonylphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 4525866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).