propan-2-yl 2-methylidene-5-oxo-4,7-diphenyl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate

C26H27NO3 — CID 4992029

IUPACpropan-2-yl 2-methylidene-5-oxo-4,7-diphenyl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
SMILESC=C1NC2=C(C(=O)CC(c3ccccc3)C2)C(c2ccccc2)C1C(=O)OC(C)C
InChIInChI=1S/C26H27NO3/c1-16(2)30-26(29)23-17(3)27-21-14-20(18-10-6-4-7-11-18)15-22(28)25(21)24(23)19-12-8-5-9-13-19/h4-13,16,20,23-24,27H,3,14-15H2,1-2H3
InChIKeyYJCGYXDBQABJIZ-UHFFFAOYSA-N
MW401.51 g/mol
LogP4.86
Rot. Bonds4

About propan-2-yl 2-methylidene-5-oxo-4,7-diphenyl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate

propan-2-yl 2-methylidene-5-oxo-4,7-diphenyl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate (PubChem CID 4992029) has the molecular formula C26H27NO3 and a molecular weight of 401.51 g/mol. Its IUPAC name is propan-2-yl 2-methylidene-5-oxo-4,7-diphenyl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-methylidene-5-oxo-4,7-diphenyl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
PubChem CID4992029
Molecular FormulaC26H27NO3
Molecular Weight401.51 g/mol
Exact Mass401.20
IUPAC Namepropan-2-yl 2-methylidene-5-oxo-4,7-diphenyl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
SMILESC=C1NC2=C(C(=O)CC(c3ccccc3)C2)C(c2ccccc2)C1C(=O)OC(C)C
InChIInChI=1S/C26H27NO3/c1-16(2)30-26(29)23-17(3)27-21-14-20(18-10-6-4-7-11-18)15-22(28)25(21)24(23)19-12-8-5-9-13-19/h4-13,16,20,23-24,27H,3,14-15H2,1-2H3
InChIKeyYJCGYXDBQABJIZ-UHFFFAOYSA-N
XLogP4.86
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze propan-2-yl 2-methylidene-5-oxo-4,7-diphenyl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-(4-methoxyphenyl)-2-methylidene-5-oxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 5103097
propan-2-yl 2-methylidene-5-oxo-7-thiophen-2-yl-4-thiophen-3-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 4752217
propan-2-yl 7-(3,4-dimethoxyphenyl)-2-methylidene-4-(4-nitrophenyl)-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 4754764
ethyl 4-(3-methoxyphenyl)-2-methylidene-5-oxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 4653530
propan-2-yl (4S,7R)-2-methyl-5-oxo-4,7-diphenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6968530
propan-2-yl 4-(2-methoxyphenyl)-2-methylidene-5-oxo-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 3617839
propan-2-yl 4-(4-ethylphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 3503723
ethyl 4-(5-methylfuran-2-yl)-2-methylidene-5-oxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 5103099
2-phenylethyl 7-(4-methoxyphenyl)-2-methylidene-5-oxo-4-pyridin-4-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 4090581
propan-2-yl 4-(3-methoxyphenyl)-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3670338
methyl 2-methylidene-5-oxo-4-(3-phenoxyphenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 4105981
propan-2-yl (4R,7R)-2-methyl-4-(4-methylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1361420

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-methylidene-5-oxo-4,7-diphenyl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate?
The IUPAC name of propan-2-yl 2-methylidene-5-oxo-4,7-diphenyl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate (CID 4992029) is propan-2-yl 2-methylidene-5-oxo-4,7-diphenyl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-methylidene-5-oxo-4,7-diphenyl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate?
The canonical SMILES for propan-2-yl 2-methylidene-5-oxo-4,7-diphenyl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate is C=C1NC2=C(C(=O)CC(c3ccccc3)C2)C(c2ccccc2)C1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-methylidene-5-oxo-4,7-diphenyl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate?
The InChIKey is YJCGYXDBQABJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO3/c1-16(2)30-26(29)23-17(3)27-21-14-20(18-10-6-4-7-11-18)15-22(28)25(21)24(23)19-12-8-5-9-13-19/h4-13,16,20,23-24,27H,3,14-15H2,1-2H3.
What are the key properties of propan-2-yl 2-methylidene-5-oxo-4,7-diphenyl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate?
propan-2-yl 2-methylidene-5-oxo-4,7-diphenyl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate has a molecular weight of 401.51 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-methylidene-5-oxo-4,7-diphenyl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate is sourced from PubChem (CID 4992029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).