5-O-benzyl 3-O-hexa-2,4-dienyl 4-(furan-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C26H27NO5 — CID 73189309

IUPAC5-O-benzyl 3-O-hexa-2,4-dienyl 4-(furan-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCC=CC=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCc2ccccc2)C1c1ccco1
InChIInChI=1S/C26H27NO5/c1-4-5-6-10-15-31-25(28)22-18(2)27-19(3)23(24(22)21-14-11-16-30-21)26(29)32-17-20-12-8-7-9-13-20/h4-14,16,24,27H,15,17H2,1-3H3
InChIKeyZQXRMFQXCLCBPT-UHFFFAOYSA-N
MW433.50 g/mol
LogP4.93
Rot. Bonds8

About 5-O-benzyl 3-O-hexa-2,4-dienyl 4-(furan-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

5-O-benzyl 3-O-hexa-2,4-dienyl 4-(furan-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 73189309) has the molecular formula C26H27NO5 and a molecular weight of 433.50 g/mol. Its IUPAC name is 5-O-benzyl 3-O-hexa-2,4-dienyl 4-(furan-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-benzyl 3-O-hexa-2,4-dienyl 4-(furan-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID73189309
Molecular FormulaC26H27NO5
Molecular Weight433.50 g/mol
Exact Mass433.19
IUPAC Name5-O-benzyl 3-O-hexa-2,4-dienyl 4-(furan-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCC=CC=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCc2ccccc2)C1c1ccco1
InChIInChI=1S/C26H27NO5/c1-4-5-6-10-15-31-25(28)22-18(2)27-19(3)23(24(22)21-14-11-16-30-21)26(29)32-17-20-12-8-7-9-13-20/h4-14,16,24,27H,15,17H2,1-3H3
InChIKeyZQXRMFQXCLCBPT-UHFFFAOYSA-N
XLogP4.93
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3,5-Diethyl 4-(2-furanyl)-1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylate
CID 211446
3,5-Dimethyl 4-(2-furanyl)-1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylate
CID 206197
Diallyl 4-(2-furyl)-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarboxylate
CID 2891717
Diethyl 2,6-dimethyl-4-(5-methylfuran-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 680018
Dipropan-2-yl 2,6-dimethyl-4-(5-methylfuran-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 979325
Cyclohexyl 2-methyl-4-(5-methylfuran-2-yl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 625400
ethyl 6-amino-5-cyano-4-(furan-2-yl)-2-phenyl-4H-pyran-3-carboxylate
CID 662548
2-Phenoxyethyl 2,7,7-trimethyl-4-(5-methylfuran-2-yl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 2872734
Diethyl 4-(4-ethoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 1547865
Diethyl 4-(1-benzofuran-2-yl)-2-methyl-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 10622571
4-(furan-3-yl)-2,6-dimethyl-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid
CID 22949305
Dimethyl 2,6-dimethyl-4-(5-methyl-2-furyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 698276

Frequently Asked Questions

What is the IUPAC name of 5-O-benzyl 3-O-hexa-2,4-dienyl 4-(furan-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-benzyl 3-O-hexa-2,4-dienyl 4-(furan-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 73189309) is 5-O-benzyl 3-O-hexa-2,4-dienyl 4-(furan-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-benzyl 3-O-hexa-2,4-dienyl 4-(furan-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-benzyl 3-O-hexa-2,4-dienyl 4-(furan-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is CC=CC=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCc2ccccc2)C1c1ccco1.
What is the InChIKey of 5-O-benzyl 3-O-hexa-2,4-dienyl 4-(furan-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is ZQXRMFQXCLCBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO5/c1-4-5-6-10-15-31-25(28)22-18(2)27-19(3)23(24(22)21-14-11-16-30-21)26(29)32-17-20-12-8-7-9-13-20/h4-14,16,24,27H,15,17H2,1-3H3.
What are the key properties of 5-O-benzyl 3-O-hexa-2,4-dienyl 4-(furan-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
5-O-benzyl 3-O-hexa-2,4-dienyl 4-(furan-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 433.50 g/mol, XLogP of 4.93, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-benzyl 3-O-hexa-2,4-dienyl 4-(furan-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 73189309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).