ethyl 4-(2,3-dimethoxyphenyl)-2,5-dioxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate

C26H27NO6 — CID 5299173

IUPACethyl 4-(2,3-dimethoxyphenyl)-2,5-dioxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
SMILESCCOC(=O)C1C(=O)C2=C(CC1c1ccccc1)NC(=O)CC2c1cccc(OC)c1OC
InChIInChI=1S/C26H27NO6/c1-4-33-26(30)23-17(15-9-6-5-7-10-15)13-19-22(24(23)29)18(14-21(28)27-19)16-11-8-12-20(31-2)25(16)32-3/h5-12,17-18,23H,4,13-14H2,1-3H3,(H,27,28)
InChIKeyMWLRCCCTLRNUCD-UHFFFAOYSA-N
MW449.50 g/mol
LogP3.50
Rot. Bonds6

About ethyl 4-(2,3-dimethoxyphenyl)-2,5-dioxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate

ethyl 4-(2,3-dimethoxyphenyl)-2,5-dioxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate (PubChem CID 5299173) has the molecular formula C26H27NO6 and a molecular weight of 449.50 g/mol. Its IUPAC name is ethyl 4-(2,3-dimethoxyphenyl)-2,5-dioxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2,3-dimethoxyphenyl)-2,5-dioxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
PubChem CID5299173
Molecular FormulaC26H27NO6
Molecular Weight449.50 g/mol
Exact Mass449.18
IUPAC Nameethyl 4-(2,3-dimethoxyphenyl)-2,5-dioxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
SMILESCCOC(=O)C1C(=O)C2=C(CC1c1ccccc1)NC(=O)CC2c1cccc(OC)c1OC
InChIInChI=1S/C26H27NO6/c1-4-33-26(30)23-17(15-9-6-5-7-10-15)13-19-22(24(23)29)18(14-21(28)27-19)16-11-8-12-20(31-2)25(16)32-3/h5-12,17-18,23H,4,13-14H2,1-3H3,(H,27,28)
InChIKeyMWLRCCCTLRNUCD-UHFFFAOYSA-N
XLogP3.50
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 4-(2,3-dimethoxyphenyl)-2,5-dioxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate with MolForge

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Related Compounds

ethyl (4S,6S,7S)-4-(3,4-dimethoxyphenyl)-2,5-dioxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
CID 51506620
ethyl (4S,6S,7S)-4-(4-hydroxy-3-methoxyphenyl)-2,5-dioxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
CID 51506611
ethyl (4S,6S,7R)-4-(4-fluorophenyl)-2,5-dioxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
CID 7331254
ethyl (4S,6R,7R)-4-(3-fluorophenyl)-2,5-dioxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
CID 7335796
diethyl 4-(2,3-dimethoxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 3833230
diethyl (4S,6S,7R)-4-(2,3-dimethoxyphenyl)-7-(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 1024970
diethyl (4S,6S,7S)-4-(2,3-dimethoxyphenyl)-7-(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 98128148
methyl (4R,6R,7R)-4-(2,3-dimethoxyphenyl)-7-methyl-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
CID 40645314
methyl (4R,6R,7S)-4-(2,3-dimethoxyphenyl)-7-methyl-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
CID 40645315
diethyl (4S,6R,7R)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51433391
diethyl (4S,6S,7S)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51433393
ethyl (4S,6S,7S)-7-(furan-2-yl)-2,5-dioxo-4-phenyl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
CID 7331263

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,3-dimethoxyphenyl)-2,5-dioxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate?
The IUPAC name of ethyl 4-(2,3-dimethoxyphenyl)-2,5-dioxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate (CID 5299173) is ethyl 4-(2,3-dimethoxyphenyl)-2,5-dioxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate.
What is the SMILES notation for ethyl 4-(2,3-dimethoxyphenyl)-2,5-dioxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate?
The canonical SMILES for ethyl 4-(2,3-dimethoxyphenyl)-2,5-dioxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate is CCOC(=O)C1C(=O)C2=C(CC1c1ccccc1)NC(=O)CC2c1cccc(OC)c1OC.
What is the InChIKey of ethyl 4-(2,3-dimethoxyphenyl)-2,5-dioxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate?
The InChIKey is MWLRCCCTLRNUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO6/c1-4-33-26(30)23-17(15-9-6-5-7-10-15)13-19-22(24(23)29)18(14-21(28)27-19)16-11-8-12-20(31-2)25(16)32-3/h5-12,17-18,23H,4,13-14H2,1-3H3,(H,27,28).
What are the key properties of ethyl 4-(2,3-dimethoxyphenyl)-2,5-dioxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate?
ethyl 4-(2,3-dimethoxyphenyl)-2,5-dioxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate has a molecular weight of 449.50 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,3-dimethoxyphenyl)-2,5-dioxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate is sourced from PubChem (CID 5299173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).