ethyl 7-(4-chlorophenyl)-4-(2,4-dimethoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate

C27H28ClNO5 — CID 4068123

IUPACethyl 7-(4-chlorophenyl)-4-(2,4-dimethoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
SMILESC=C1NC2=C(C(=O)CC(c3ccc(Cl)cc3)C2)C(c2ccc(OC)cc2OC)C1C(=O)OCC
InChIInChI=1S/C27H28ClNO5/c1-5-34-27(31)24-15(2)29-21-12-17(16-6-8-18(28)9-7-16)13-22(30)26(21)25(24)20-11-10-19(32-3)14-23(20)33-4/h6-11,14,17,24-25,29H,2,5,12-13H2,1,3-4H3
InChIKeySVBKOWMDAVBJMU-UHFFFAOYSA-N
MW481.98 g/mol
LogP5.14
Rot. Bonds6

About ethyl 7-(4-chlorophenyl)-4-(2,4-dimethoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate

ethyl 7-(4-chlorophenyl)-4-(2,4-dimethoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate (PubChem CID 4068123) has the molecular formula C27H28ClNO5 and a molecular weight of 481.98 g/mol. Its IUPAC name is ethyl 7-(4-chlorophenyl)-4-(2,4-dimethoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-(4-chlorophenyl)-4-(2,4-dimethoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
PubChem CID4068123
Molecular FormulaC27H28ClNO5
Molecular Weight481.98 g/mol
Exact Mass481.17
IUPAC Nameethyl 7-(4-chlorophenyl)-4-(2,4-dimethoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
SMILESC=C1NC2=C(C(=O)CC(c3ccc(Cl)cc3)C2)C(c2ccc(OC)cc2OC)C1C(=O)OCC
InChIInChI=1S/C27H28ClNO5/c1-5-34-27(31)24-15(2)29-21-12-17(16-6-8-18(28)9-7-16)13-22(30)26(21)25(24)20-11-10-19(32-3)14-23(20)33-4/h6-11,14,17,24-25,29H,2,5,12-13H2,1,3-4H3
InChIKeySVBKOWMDAVBJMU-UHFFFAOYSA-N
XLogP5.14
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.98
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 7-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 4062344
ethyl 4-(2,5-dimethoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 4749255
ethyl (4S,7S)-7-(4-chlorophenyl)-4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6967660
ethyl 4-(3-methoxyphenyl)-2-methylidene-5-oxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 4653530
ethyl 4-(4-methoxyphenyl)-2-methylidene-5-oxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 5103097
ethyl (4S,7S)-4-(2,4-dimethoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7909714
ethyl 4-(5-methylfuran-2-yl)-2-methylidene-5-oxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 5103099
ethyl 4-(2,4-dimethoxyphenyl)-2-ethylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 3563043
ethyl (4S,7R)-7-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1110262
4-(2,4-dimethoxyphenyl)-7-(4-methylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17063265
[(2S)-butan-2-yl] (4R,7S)-4-(2,4-dimethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 5431480
[(2R)-butan-2-yl] (4R,7R)-4-(2,4-dimethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51707025

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(4-chlorophenyl)-4-(2,4-dimethoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate?
The IUPAC name of ethyl 7-(4-chlorophenyl)-4-(2,4-dimethoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate (CID 4068123) is ethyl 7-(4-chlorophenyl)-4-(2,4-dimethoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate.
What is the SMILES notation for ethyl 7-(4-chlorophenyl)-4-(2,4-dimethoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate?
The canonical SMILES for ethyl 7-(4-chlorophenyl)-4-(2,4-dimethoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate is C=C1NC2=C(C(=O)CC(c3ccc(Cl)cc3)C2)C(c2ccc(OC)cc2OC)C1C(=O)OCC.
What is the InChIKey of ethyl 7-(4-chlorophenyl)-4-(2,4-dimethoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate?
The InChIKey is SVBKOWMDAVBJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClNO5/c1-5-34-27(31)24-15(2)29-21-12-17(16-6-8-18(28)9-7-16)13-22(30)26(21)25(24)20-11-10-19(32-3)14-23(20)33-4/h6-11,14,17,24-25,29H,2,5,12-13H2,1,3-4H3.
What are the key properties of ethyl 7-(4-chlorophenyl)-4-(2,4-dimethoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate?
ethyl 7-(4-chlorophenyl)-4-(2,4-dimethoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate has a molecular weight of 481.98 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(4-chlorophenyl)-4-(2,4-dimethoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate is sourced from PubChem (CID 4068123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).