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

C26H27NO5 — CID 3314774

IUPACbenzyl 4-(2,3-dimethoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
SMILESC=C1NC2=C(C(=O)CCC2)C(c2cccc(OC)c2OC)C1C(=O)OCc1ccccc1
InChIInChI=1S/C26H27NO5/c1-16-22(26(29)32-15-17-9-5-4-6-10-17)23(24-19(27-16)12-8-13-20(24)28)18-11-7-14-21(30-2)25(18)31-3/h4-7,9-11,14,22-23,27H,1,8,12-13,15H2,2-3H3
InChIKeyGHWTZAKRRKQIEG-UHFFFAOYSA-N
MW433.50 g/mol
LogP4.27
Rot. Bonds6

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

benzyl 4-(2,3-dimethoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate (PubChem CID 3314774) has the molecular formula C26H27NO5 and a molecular weight of 433.50 g/mol. Its IUPAC name is benzyl 4-(2,3-dimethoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(2,3-dimethoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
PubChem CID3314774
Molecular FormulaC26H27NO5
Molecular Weight433.50 g/mol
Exact Mass433.19
IUPAC Namebenzyl 4-(2,3-dimethoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
SMILESC=C1NC2=C(C(=O)CCC2)C(c2cccc(OC)c2OC)C1C(=O)OCc1ccccc1
InChIInChI=1S/C26H27NO5/c1-16-22(26(29)32-15-17-9-5-4-6-10-17)23(24-19(27-16)12-8-13-20(24)28)18-11-7-14-21(30-2)25(18)31-3/h4-7,9-11,14,22-23,27H,1,8,12-13,15H2,2-3H3
InChIKeyGHWTZAKRRKQIEG-UHFFFAOYSA-N
XLogP4.27
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze benzyl 4-(2,3-dimethoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate with MolForge

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Related Compounds

cyclohexyl 4-(2,3-dimethoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 5069490
ethyl 4-(2-methoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 4058936
benzyl (4R)-4-(2,3-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6961346
benzyl 4-[4-(dimethylamino)phenyl]-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 4657266
benzyl 2-methylidene-5-oxo-4-[4-(trifluoromethyl)phenyl]-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 5222719
ethyl 4-(2-bromo-4,5-dimethoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 5170817
4-(3-methoxy-2-phenylmethoxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one
CID 110529470
cyclohexyl 4-(2,5-dimethoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 3487949
methyl 2-methylidene-5-oxo-4-pyridin-2-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 5046526
(9S)-9-(2,3-dimethoxyphenyl)-6,7-dimethoxy-3,4,9,10-tetrahydro-2H-acridin-1-one
CID 27879316
methyl 4-(3-chlorophenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 4073933
methyl 2-methylidene-4-(6-methylpyridin-1-ium-2-yl)-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 4753265

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(2,3-dimethoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate?
The IUPAC name of benzyl 4-(2,3-dimethoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate (CID 3314774) is benzyl 4-(2,3-dimethoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate.
What is the SMILES notation for benzyl 4-(2,3-dimethoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate?
The canonical SMILES for benzyl 4-(2,3-dimethoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate is C=C1NC2=C(C(=O)CCC2)C(c2cccc(OC)c2OC)C1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 4-(2,3-dimethoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate?
The InChIKey is GHWTZAKRRKQIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO5/c1-16-22(26(29)32-15-17-9-5-4-6-10-17)23(24-19(27-16)12-8-13-20(24)28)18-11-7-14-21(30-2)25(18)31-3/h4-7,9-11,14,22-23,27H,1,8,12-13,15H2,2-3H3.
What are the key properties of benzyl 4-(2,3-dimethoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate?
benzyl 4-(2,3-dimethoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate has a molecular weight of 433.50 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(2,3-dimethoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate is sourced from PubChem (CID 3314774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).