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

C25H31NO5 — CID 3487949

IUPACcyclohexyl 4-(2,5-dimethoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
SMILESC=C1NC2=C(C(=O)CCC2)C(c2cc(OC)ccc2OC)C1C(=O)OC1CCCCC1
InChIInChI=1S/C25H31NO5/c1-15-22(25(28)31-16-8-5-4-6-9-16)23(24-19(26-15)10-7-11-20(24)27)18-14-17(29-2)12-13-21(18)30-3/h12-14,16,22-23,26H,1,4-11H2,2-3H3
InChIKeyAUYBMAKBOQQETE-UHFFFAOYSA-N
MW425.53 g/mol
LogP4.40
Rot. Bonds5

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

cyclohexyl 4-(2,5-dimethoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate (PubChem CID 3487949) has the molecular formula C25H31NO5 and a molecular weight of 425.53 g/mol. Its IUPAC name is cyclohexyl 4-(2,5-dimethoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate.

Molecular Properties

Compound Namecyclohexyl 4-(2,5-dimethoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
PubChem CID3487949
Molecular FormulaC25H31NO5
Molecular Weight425.53 g/mol
Exact Mass425.22
IUPAC Namecyclohexyl 4-(2,5-dimethoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
SMILESC=C1NC2=C(C(=O)CCC2)C(c2cc(OC)ccc2OC)C1C(=O)OC1CCCCC1
InChIInChI=1S/C25H31NO5/c1-15-22(25(28)31-16-8-5-4-6-9-16)23(24-19(26-15)10-7-11-20(24)27)18-14-17(29-2)12-13-21(18)30-3/h12-14,16,22-23,26H,1,4-11H2,2-3H3
InChIKeyAUYBMAKBOQQETE-UHFFFAOYSA-N
XLogP4.40
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze cyclohexyl 4-(2,5-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
cyclohexyl 4-(4-chlorophenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 5082562
cyclohexyl 4-(4-bromophenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 4118898
cyclohexyl 2-methylidene-4-(2-nitrophenyl)-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 4208556
ethyl 4-(2-methoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 4058936
cyclohexyl 7-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 4749251
benzyl 4-(2,3-dimethoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 3314774
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 4-(2-bromo-4,5-dimethoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 5170817
cyclohexyl 7-(3,4-dimethoxyphenyl)-2-methylidene-4-(3-methylphenyl)-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 4747857
cyclohexyl (4S)-4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1099412
butan-2-yl 4-(2-bromo-4,5-dimethoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 5011096

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 4-(2,5-dimethoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate?
The IUPAC name of cyclohexyl 4-(2,5-dimethoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate (CID 3487949) is cyclohexyl 4-(2,5-dimethoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate.
What is the SMILES notation for cyclohexyl 4-(2,5-dimethoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate?
The canonical SMILES for cyclohexyl 4-(2,5-dimethoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate is C=C1NC2=C(C(=O)CCC2)C(c2cc(OC)ccc2OC)C1C(=O)OC1CCCCC1.
What is the InChIKey of cyclohexyl 4-(2,5-dimethoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate?
The InChIKey is AUYBMAKBOQQETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO5/c1-15-22(25(28)31-16-8-5-4-6-9-16)23(24-19(26-15)10-7-11-20(24)27)18-14-17(29-2)12-13-21(18)30-3/h12-14,16,22-23,26H,1,4-11H2,2-3H3.
What are the key properties of cyclohexyl 4-(2,5-dimethoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate?
cyclohexyl 4-(2,5-dimethoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate has a molecular weight of 425.53 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 4-(2,5-dimethoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate is sourced from PubChem (CID 3487949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).