diethyl 4-(1-benzofuran-2-yl)-2-methyl-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate

C26H25NO5 — CID 10622571

IUPACdiethyl 4-(1-benzofuran-2-yl)-2-methyl-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(c2ccccc2)=C(C(=O)OCC)C1c1cc2ccccc2o1
InChIInChI=1S/C26H25NO5/c1-4-30-25(28)21-16(3)27-24(17-11-7-6-8-12-17)23(26(29)31-5-2)22(21)20-15-18-13-9-10-14-19(18)32-20/h6-15,22,27H,4-5H2,1-3H3
InChIKeyHNEMLQSDFRYPLX-UHFFFAOYSA-N
MW431.49 g/mol
LogP4.93
Rot. Bonds6

About diethyl 4-(1-benzofuran-2-yl)-2-methyl-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate

diethyl 4-(1-benzofuran-2-yl)-2-methyl-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 10622571) has the molecular formula C26H25NO5 and a molecular weight of 431.49 g/mol. Its IUPAC name is diethyl 4-(1-benzofuran-2-yl)-2-methyl-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-(1-benzofuran-2-yl)-2-methyl-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID10622571
Molecular FormulaC26H25NO5
Molecular Weight431.49 g/mol
Exact Mass431.17
IUPAC Namediethyl 4-(1-benzofuran-2-yl)-2-methyl-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(c2ccccc2)=C(C(=O)OCC)C1c1cc2ccccc2o1
InChIInChI=1S/C26H25NO5/c1-4-30-25(28)21-16(3)27-24(17-11-7-6-8-12-17)23(26(29)31-5-2)22(21)20-15-18-13-9-10-14-19(18)32-20/h6-15,22,27H,4-5H2,1-3H3
InChIKeyHNEMLQSDFRYPLX-UHFFFAOYSA-N
XLogP4.93
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of diethyl 4-(1-benzofuran-2-yl)-2-methyl-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 4-(1-benzofuran-2-yl)-2-methyl-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 10622571) is diethyl 4-(1-benzofuran-2-yl)-2-methyl-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 4-(1-benzofuran-2-yl)-2-methyl-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 4-(1-benzofuran-2-yl)-2-methyl-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(c2ccccc2)=C(C(=O)OCC)C1c1cc2ccccc2o1.
What is the InChIKey of diethyl 4-(1-benzofuran-2-yl)-2-methyl-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is HNEMLQSDFRYPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO5/c1-4-30-25(28)21-16(3)27-24(17-11-7-6-8-12-17)23(26(29)31-5-2)22(21)20-15-18-13-9-10-14-19(18)32-20/h6-15,22,27H,4-5H2,1-3H3.
What are the key properties of diethyl 4-(1-benzofuran-2-yl)-2-methyl-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate?
diethyl 4-(1-benzofuran-2-yl)-2-methyl-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 431.49 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-(1-benzofuran-2-yl)-2-methyl-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 10622571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).