ethyl 4,6-diphenyl-2-propyl-1,4-dihydropyridine-3-carboxylate

C23H25NO2 — CID 90656509

IUPACethyl 4,6-diphenyl-2-propyl-1,4-dihydropyridine-3-carboxylate
SMILESCCCC1=C(C(=O)OCC)C(c2ccccc2)C=C(c2ccccc2)N1
InChIInChI=1S/C23H25NO2/c1-3-11-20-22(23(25)26-4-2)19(17-12-7-5-8-13-17)16-21(24-20)18-14-9-6-10-15-18/h5-10,12-16,19,24H,3-4,11H2,1-2H3
InChIKeyBQEPENVGAYBSNO-UHFFFAOYSA-N
MW347.46 g/mol
LogP5.03
Rot. Bonds6

About ethyl 4,6-diphenyl-2-propyl-1,4-dihydropyridine-3-carboxylate

ethyl 4,6-diphenyl-2-propyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 90656509) has the molecular formula C23H25NO2 and a molecular weight of 347.46 g/mol. Its IUPAC name is ethyl 4,6-diphenyl-2-propyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,6-diphenyl-2-propyl-1,4-dihydropyridine-3-carboxylate
PubChem CID90656509
Molecular FormulaC23H25NO2
Molecular Weight347.46 g/mol
Exact Mass347.19
IUPAC Nameethyl 4,6-diphenyl-2-propyl-1,4-dihydropyridine-3-carboxylate
SMILESCCCC1=C(C(=O)OCC)C(c2ccccc2)C=C(c2ccccc2)N1
InChIInChI=1S/C23H25NO2/c1-3-11-20-22(23(25)26-4-2)19(17-12-7-5-8-13-17)16-21(24-20)18-14-9-6-10-15-18/h5-10,12-16,19,24H,3-4,11H2,1-2H3
InChIKeyBQEPENVGAYBSNO-UHFFFAOYSA-N
XLogP5.03
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.46
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Diethyl 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 14420
Mrs1097
CID 9953766
3-Quinolinecarboxylic acid, 1,4,5,6,7,8-hexahydro-2,7,7-trimethyl-5-oxo-4-phenyl-, ethyl ester
CID 202803
ST061321
CID 2864982
3-O-methyl 5-O-(2-methylpropyl) 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 44334371
Ethyl 1-amino-3-propan-2-yl-3,4-dihydronaphthalene-2-carboxylate
CID 657603
ethyl 5-oxo-2-phenyl-4-(2-phenylethynyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 10668505
Diethyl 2-methyl-4-[2-(3-methylphenyl)ethynyl]-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 10717473
2,6-dimethyl-4-phenyl-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid
CID 22949298
Ethyl 2,7,7-trimethyl-5-oxo-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 44135961
methyl 7-ethyl-2-methyl-5-oxo-4-(4-phenylphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 58512897
methyl 2-methyl-5-oxo-4-(4-phenylphenyl)-7-propyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 71014144

Frequently Asked Questions

What is the IUPAC name of ethyl 4,6-diphenyl-2-propyl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of ethyl 4,6-diphenyl-2-propyl-1,4-dihydropyridine-3-carboxylate (CID 90656509) is ethyl 4,6-diphenyl-2-propyl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for ethyl 4,6-diphenyl-2-propyl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for ethyl 4,6-diphenyl-2-propyl-1,4-dihydropyridine-3-carboxylate is CCCC1=C(C(=O)OCC)C(c2ccccc2)C=C(c2ccccc2)N1.
What is the InChIKey of ethyl 4,6-diphenyl-2-propyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is BQEPENVGAYBSNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO2/c1-3-11-20-22(23(25)26-4-2)19(17-12-7-5-8-13-17)16-21(24-20)18-14-9-6-10-15-18/h5-10,12-16,19,24H,3-4,11H2,1-2H3.
What are the key properties of ethyl 4,6-diphenyl-2-propyl-1,4-dihydropyridine-3-carboxylate?
ethyl 4,6-diphenyl-2-propyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 347.46 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,6-diphenyl-2-propyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 90656509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).