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

C24H25NO4 — CID 5103099

IUPACethyl 4-(5-methylfuran-2-yl)-2-methylidene-5-oxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
SMILESC=C1NC2=C(C(=O)CC(c3ccccc3)C2)C(c2ccc(C)o2)C1C(=O)OCC
InChIInChI=1S/C24H25NO4/c1-4-28-24(27)21-15(3)25-18-12-17(16-8-6-5-7-9-16)13-19(26)22(18)23(21)20-11-10-14(2)29-20/h5-11,17,21,23,25H,3-4,12-13H2,1-2H3
InChIKeyROOOMWSHEFTKMQ-UHFFFAOYSA-N
MW391.47 g/mol
LogP4.37
Rot. Bonds4

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

ethyl 4-(5-methylfuran-2-yl)-2-methylidene-5-oxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate (PubChem CID 5103099) has the molecular formula C24H25NO4 and a molecular weight of 391.47 g/mol. Its IUPAC name is ethyl 4-(5-methylfuran-2-yl)-2-methylidene-5-oxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(5-methylfuran-2-yl)-2-methylidene-5-oxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
PubChem CID5103099
Molecular FormulaC24H25NO4
Molecular Weight391.47 g/mol
Exact Mass391.18
IUPAC Nameethyl 4-(5-methylfuran-2-yl)-2-methylidene-5-oxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
SMILESC=C1NC2=C(C(=O)CC(c3ccccc3)C2)C(c2ccc(C)o2)C1C(=O)OCC
InChIInChI=1S/C24H25NO4/c1-4-28-24(27)21-15(3)25-18-12-17(16-8-6-5-7-9-16)13-19(26)22(18)23(21)20-11-10-14(2)29-20/h5-11,17,21,23,25H,3-4,12-13H2,1-2H3
InChIKeyROOOMWSHEFTKMQ-UHFFFAOYSA-N
XLogP4.37
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-(5-methylfuran-2-yl)-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 4-(3-methoxyphenyl)-2-methylidene-5-oxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 4653530
ethyl (4S,7R)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1014397
propan-2-yl 2-methylidene-5-oxo-4,7-diphenyl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 4992029
methyl (4R,7S)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1349882
methyl (4S,7R)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1349873
ethyl 7-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 4062344
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-(2,5-dimethoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 4749255
2-phenylethyl 7-(4-methoxyphenyl)-2-methylidene-5-oxo-4-pyridin-4-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 4090581
ethyl (4S,7S)-2-methyl-5-oxo-4,7-diphenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 28595532
ethyl 4-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 4748058

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5-methylfuran-2-yl)-2-methylidene-5-oxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate?
The IUPAC name of ethyl 4-(5-methylfuran-2-yl)-2-methylidene-5-oxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate (CID 5103099) is ethyl 4-(5-methylfuran-2-yl)-2-methylidene-5-oxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-(5-methylfuran-2-yl)-2-methylidene-5-oxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate?
The canonical SMILES for ethyl 4-(5-methylfuran-2-yl)-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(c2ccc(C)o2)C1C(=O)OCC.
What is the InChIKey of ethyl 4-(5-methylfuran-2-yl)-2-methylidene-5-oxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate?
The InChIKey is ROOOMWSHEFTKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO4/c1-4-28-24(27)21-15(3)25-18-12-17(16-8-6-5-7-9-16)13-19(26)22(18)23(21)20-11-10-14(2)29-20/h5-11,17,21,23,25H,3-4,12-13H2,1-2H3.
What are the key properties of ethyl 4-(5-methylfuran-2-yl)-2-methylidene-5-oxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate?
ethyl 4-(5-methylfuran-2-yl)-2-methylidene-5-oxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate has a molecular weight of 391.47 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5-methylfuran-2-yl)-2-methylidene-5-oxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate is sourced from PubChem (CID 5103099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).