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

C21H21NO2 — CID 90656507

IUPACethyl 2-methyl-4,6-diphenyl-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC(c2ccccc2)=CC1c1ccccc1
InChIInChI=1S/C21H21NO2/c1-3-24-21(23)20-15(2)22-19(17-12-8-5-9-13-17)14-18(20)16-10-6-4-7-11-16/h4-14,18,22H,3H2,1-2H3
InChIKeyPPBLJZVNNCYRIG-UHFFFAOYSA-N
MW319.40 g/mol
LogP4.25
Rot. Bonds4

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

ethyl 2-methyl-4,6-diphenyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 90656507) has the molecular formula C21H21NO2 and a molecular weight of 319.40 g/mol. Its IUPAC name is ethyl 2-methyl-4,6-diphenyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-4,6-diphenyl-1,4-dihydropyridine-3-carboxylate
PubChem CID90656507
Molecular FormulaC21H21NO2
Molecular Weight319.40 g/mol
Exact Mass319.16
IUPAC Nameethyl 2-methyl-4,6-diphenyl-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC(c2ccccc2)=CC1c1ccccc1
InChIInChI=1S/C21H21NO2/c1-3-24-21(23)20-15(2)22-19(17-12-8-5-9-13-17)14-18(20)16-10-6-4-7-11-16/h4-14,18,22H,3H2,1-2H3
InChIKeyPPBLJZVNNCYRIG-UHFFFAOYSA-N
XLogP4.25
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-4,6-diphenyl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of ethyl 2-methyl-4,6-diphenyl-1,4-dihydropyridine-3-carboxylate (CID 90656507) is ethyl 2-methyl-4,6-diphenyl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-methyl-4,6-diphenyl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for ethyl 2-methyl-4,6-diphenyl-1,4-dihydropyridine-3-carboxylate is CCOC(=O)C1=C(C)NC(c2ccccc2)=CC1c1ccccc1.
What is the InChIKey of ethyl 2-methyl-4,6-diphenyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is PPBLJZVNNCYRIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO2/c1-3-24-21(23)20-15(2)22-19(17-12-8-5-9-13-17)14-18(20)16-10-6-4-7-11-16/h4-14,18,22H,3H2,1-2H3.
What are the key properties of ethyl 2-methyl-4,6-diphenyl-1,4-dihydropyridine-3-carboxylate?
ethyl 2-methyl-4,6-diphenyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 319.40 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-4,6-diphenyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 90656507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).