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

C26H27NO4 — CID 4653530

IUPACethyl 4-(3-methoxyphenyl)-2-methylidene-5-oxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
SMILESC=C1NC2=C(C(=O)CC(c3ccccc3)C2)C(c2cccc(OC)c2)C1C(=O)OCC
InChIInChI=1S/C26H27NO4/c1-4-31-26(29)23-16(2)27-21-14-19(17-9-6-5-7-10-17)15-22(28)25(21)24(23)18-11-8-12-20(13-18)30-3/h5-13,19,23-24,27H,2,4,14-15H2,1,3H3
InChIKeyADAQYTDCVYPPCR-UHFFFAOYSA-N
MW417.51 g/mol
LogP4.48
Rot. Bonds5

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

ethyl 4-(3-methoxyphenyl)-2-methylidene-5-oxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate (PubChem CID 4653530) has the molecular formula C26H27NO4 and a molecular weight of 417.51 g/mol. Its IUPAC name is ethyl 4-(3-methoxyphenyl)-2-methylidene-5-oxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-methoxyphenyl)-2-methylidene-5-oxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
PubChem CID4653530
Molecular FormulaC26H27NO4
Molecular Weight417.51 g/mol
Exact Mass417.19
IUPAC Nameethyl 4-(3-methoxyphenyl)-2-methylidene-5-oxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
SMILESC=C1NC2=C(C(=O)CC(c3ccccc3)C2)C(c2cccc(OC)c2)C1C(=O)OCC
InChIInChI=1S/C26H27NO4/c1-4-31-26(29)23-16(2)27-21-14-19(17-9-6-5-7-10-17)15-22(28)25(21)24(23)18-11-8-12-20(13-18)30-3/h5-13,19,23-24,27H,2,4,14-15H2,1,3H3
InChIKeyADAQYTDCVYPPCR-UHFFFAOYSA-N
XLogP4.48
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-(3-methoxyphenyl)-2-methylidene-5-oxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate with MolForge

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Related Compounds

ethyl 4-(4-methoxyphenyl)-2-methylidene-5-oxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 5103097
ethyl 7-(4-chlorophenyl)-4-(2,4-dimethoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 4068123
ethyl 4-(5-methylfuran-2-yl)-2-methylidene-5-oxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 5103099
ethyl 7-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 4062344
methyl 7-(3-methoxyphenyl)-2-methylidene-5-oxo-4-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 4057073
ethyl 4-(2,5-dimethoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 4749255
propan-2-yl 2-methylidene-5-oxo-4,7-diphenyl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 4992029
methyl 2-methylidene-5-oxo-4-(3-phenoxyphenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 4105981
2-phenylethyl 7-(4-methoxyphenyl)-2-methylidene-5-oxo-4-pyridin-4-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 4090581
diethyl (4S,6R,7S)-7-(3-methoxyphenyl)-2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51433396
ethyl 4-(3-iodophenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 3627478
2-phenoxyethyl 2-methylidene-5-oxo-7-thiophen-2-yl-4-(3,4,5-trimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 3372359

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-methoxyphenyl)-2-methylidene-5-oxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate?
The IUPAC name of ethyl 4-(3-methoxyphenyl)-2-methylidene-5-oxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate (CID 4653530) is ethyl 4-(3-methoxyphenyl)-2-methylidene-5-oxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-(3-methoxyphenyl)-2-methylidene-5-oxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate?
The canonical SMILES for ethyl 4-(3-methoxyphenyl)-2-methylidene-5-oxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate is C=C1NC2=C(C(=O)CC(c3ccccc3)C2)C(c2cccc(OC)c2)C1C(=O)OCC.
What is the InChIKey of ethyl 4-(3-methoxyphenyl)-2-methylidene-5-oxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate?
The InChIKey is ADAQYTDCVYPPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO4/c1-4-31-26(29)23-16(2)27-21-14-19(17-9-6-5-7-10-17)15-22(28)25(21)24(23)18-11-8-12-20(13-18)30-3/h5-13,19,23-24,27H,2,4,14-15H2,1,3H3.
What are the key properties of ethyl 4-(3-methoxyphenyl)-2-methylidene-5-oxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate?
ethyl 4-(3-methoxyphenyl)-2-methylidene-5-oxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate has a molecular weight of 417.51 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-methoxyphenyl)-2-methylidene-5-oxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate is sourced from PubChem (CID 4653530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).