diethyl 2,6-dimethyl-4-[3-methyl-5-[2-(4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate

C31H34N2O5 — CID 11799979

About diethyl 2,6-dimethyl-4-[3-methyl-5-[2-(4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate

diethyl 2,6-dimethyl-4-[3-methyl-5-[2-(4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 11799979) has the molecular formula C31H34N2O5 and a molecular weight of 514.62 g/mol. Its IUPAC name is diethyl 2,6-dimethyl-4-[3-methyl-5-[2-(4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: diethyl 2,6-dimethyl-4-[3-methyl-5-[2-(4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 11799979
• Molecular Formula: C31H34N2O5
• Molecular Weight: 514.62 g/mol
• Exact Mass: 514.25
• IUPAC Name: diethyl 2,6-dimethyl-4-[3-methyl-5-[2-(4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1c(C)noc1CCc1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C31H34N2O5/c1-6-36-30(34)27-19(3)32-20(4)28(31(35)37-7-2)29(27)26-21(5)33-38-25(26)18-15-22-13-16-24(17-14-22)23-11-9-8-10-12-23/h8-14,16-17,29,32H,6-7,15,18H2,1-5H3
• InChIKey: WHZPRVUXASPXRI-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 90.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.62
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of diethyl 2,6-dimethyl-4-[3-methyl-5-[2-(4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of diethyl 2,6-dimethyl-4-[3-methyl-5-[2-(4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate (CID 11799979) is diethyl 2,6-dimethyl-4-[3-methyl-5-[2-(4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for diethyl 2,6-dimethyl-4-[3-methyl-5-[2-(4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for diethyl 2,6-dimethyl-4-[3-methyl-5-[2-(4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1c(C)noc1CCc1ccc(-c2ccccc2)cc1.

What is the InChIKey of diethyl 2,6-dimethyl-4-[3-methyl-5-[2-(4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is WHZPRVUXASPXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O5/c1-6-36-30(34)27-19(3)32-20(4)28(31(35)37-7-2)29(27)26-21(5)33-38-25(26)18-15-22-13-16-24(17-14-22)23-11-9-8-10-12-23/h8-14,16-17,29,32H,6-7,15,18H2,1-5H3.

What are the key properties of diethyl 2,6-dimethyl-4-[3-methyl-5-[2-(4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate?

diethyl 2,6-dimethyl-4-[3-methyl-5-[2-(4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 514.62 g/mol, XLogP of 5.80, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 2,6-dimethyl-4-[3-methyl-5-[2-(4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 11799979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).