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

C31H34N2O5 — CID 54217370

IUPACdiethyl 2,6-dimethyl-4-[3-methyl-5-[2-(4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)N=C(C)C(C(=O)OCC)C1c1c(C)noc1CCc1ccc(-c2ccccc2)cc1
InChIInChI=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/h8-14,16-17,27,29H,6-7,15,18H2,1-5H3
InChIKeyQADSQAKOOLVXCS-UHFFFAOYSA-N
MW514.62 g/mol
LogP6.01
Rot. Bonds9

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

diethyl 2,6-dimethyl-4-[3-methyl-5-[2-(4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 54217370) 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]-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2,6-dimethyl-4-[3-methyl-5-[2-(4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]-3,4-dihydropyridine-3,5-dicarboxylate
PubChem CID54217370
Molecular FormulaC31H34N2O5
Molecular Weight514.62 g/mol
Exact Mass514.25
IUPAC Namediethyl 2,6-dimethyl-4-[3-methyl-5-[2-(4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)N=C(C)C(C(=O)OCC)C1c1c(C)noc1CCc1ccc(-c2ccccc2)cc1
InChIInChI=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/h8-14,16-17,27,29H,6-7,15,18H2,1-5H3
InChIKeyQADSQAKOOLVXCS-UHFFFAOYSA-N
XLogP6.01
TPSA90.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.62
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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
diethyl 4-(1-benzothiophen-3-yl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 90915735
ethyl 4-phenyl-5-(2-phenylethyl)-1,3-oxazole-2-carboxylate
CID 143259904
diethyl (4S)-4-(4-methoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 7073063
diethyl 4-(3-bromophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 78478429
5-O-benzyl 3-O-ethyl 2,4-dimethyl-6-phenyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54223911
diethyl 2,6-dimethyl-4-(6-methyl-1-oxidopyridin-1-ium-2-yl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54224436
diethyl 2,6-dimethyl-4-[2-(4-pyridin-4-yl-1,3-thiazol-2-yl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 54068366
ethyl 3-methyl-4-phenyl-1,2-oxazole-5-carboxylate
CID 14957307
diethyl 2,6-dimethyl-4-[3-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 54540546
ethyl 4-acetyl-5-(2-phenylethyl)-1,2-oxazole-3-carboxylate
CID 11033486
diethyl 4-(2,4-difluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 91937169

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]-3,4-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]-3,4-dihydropyridine-3,5-dicarboxylate (CID 54217370) is diethyl 2,6-dimethyl-4-[3-methyl-5-[2-(4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]-3,4-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]-3,4-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]-3,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)N=C(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]-3,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is QADSQAKOOLVXCS-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/h8-14,16-17,27,29H,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]-3,4-dihydropyridine-3,5-dicarboxylate?
diethyl 2,6-dimethyl-4-[3-methyl-5-[2-(4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 514.62 g/mol, XLogP of 6.01, 9 rotatable bonds, 0 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]-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 54217370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).