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

C26H25NO5 — CID 67113712

IUPACdiethyl 4-(2-benzofuran-1-yl)-2-methyl-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(c2ccccc2)=C(C(=O)OCC)C1c1occ2ccccc12
InChIInChI=1S/C26H25NO5/c1-4-30-25(28)20-16(3)27-23(17-11-7-6-8-12-17)22(26(29)31-5-2)21(20)24-19-14-10-9-13-18(19)15-32-24/h6-15,21,27H,4-5H2,1-3H3
InChIKeyRKKMPRSPZLNMRS-UHFFFAOYSA-N
MW431.49 g/mol
LogP4.93
Rot. Bonds6

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

diethyl 4-(2-benzofuran-1-yl)-2-methyl-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 67113712) has the molecular formula C26H25NO5 and a molecular weight of 431.49 g/mol. Its IUPAC name is diethyl 4-(2-benzofuran-1-yl)-2-methyl-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-(2-benzofuran-1-yl)-2-methyl-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID67113712
Molecular FormulaC26H25NO5
Molecular Weight431.49 g/mol
Exact Mass431.17
IUPAC Namediethyl 4-(2-benzofuran-1-yl)-2-methyl-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(c2ccccc2)=C(C(=O)OCC)C1c1occ2ccccc12
InChIInChI=1S/C26H25NO5/c1-4-30-25(28)20-16(3)27-23(17-11-7-6-8-12-17)22(26(29)31-5-2)21(20)24-19-14-10-9-13-18(19)15-32-24/h6-15,21,27H,4-5H2,1-3H3
InChIKeyRKKMPRSPZLNMRS-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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Related Compounds

diethyl 4-(1-benzofuran-2-yl)-2-methyl-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 10622571
ethyl 2,4-diphenyl-1,4-dihydroquinoline-3-carboxylate
CID 25136014
ethyl 4-methyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyridine-5-carboxylate
CID 15011883
diethyl 2,6-dimethyl-4-(5-phenylfuran-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 988228
ethyl (3aS,7aS)-7-oxo-5-phenyl-3,3a,6,7a-tetrahydro-2H-furo[2,3-c]pyridine-4-carboxylate
CID 1234141
ethyl 4-ethyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 166450039
ethyl (4S)-4-methyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 829422
diethyl 2-(4-chlorophenyl)-6-methyl-4-[(E)-2-phenylethenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 5379597
diethyl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate;ethyl benzoate
CID 91927684
3-O-benzyl 5-O-ethyl 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10648294
ethyl 4-hydroxy-2-methyl-1,4-dihydroquinoline-3-carboxylate
CID 140989258
5-O-tert-butyl 3-O-ethyl 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10575245

Frequently Asked Questions

What is the IUPAC name of diethyl 4-(2-benzofuran-1-yl)-2-methyl-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 4-(2-benzofuran-1-yl)-2-methyl-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 67113712) is diethyl 4-(2-benzofuran-1-yl)-2-methyl-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 4-(2-benzofuran-1-yl)-2-methyl-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 4-(2-benzofuran-1-yl)-2-methyl-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(c2ccccc2)=C(C(=O)OCC)C1c1occ2ccccc12.
What is the InChIKey of diethyl 4-(2-benzofuran-1-yl)-2-methyl-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is RKKMPRSPZLNMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO5/c1-4-30-25(28)20-16(3)27-23(17-11-7-6-8-12-17)22(26(29)31-5-2)21(20)24-19-14-10-9-13-18(19)15-32-24/h6-15,21,27H,4-5H2,1-3H3.
What are the key properties of diethyl 4-(2-benzofuran-1-yl)-2-methyl-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate?
diethyl 4-(2-benzofuran-1-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-(2-benzofuran-1-yl)-2-methyl-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 67113712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).