5-O-benzyl 3-O-ethyl 2,4-dimethyl-6-phenyl-3,4-dihydropyridine-3,5-dicarboxylate

C24H25NO4 — CID 54223911

IUPAC5-O-benzyl 3-O-ethyl 2,4-dimethyl-6-phenyl-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1C(C)=NC(c2ccccc2)=C(C(=O)OCc2ccccc2)C1C
InChIInChI=1S/C24H25NO4/c1-4-28-23(26)20-16(2)21(24(27)29-15-18-11-7-5-8-12-18)22(25-17(20)3)19-13-9-6-10-14-19/h5-14,16,20H,4,15H2,1-3H3
InChIKeyQENKGEVIUOCSBV-UHFFFAOYSA-N
MW391.47 g/mol
LogP4.43
Rot. Bonds6

About 5-O-benzyl 3-O-ethyl 2,4-dimethyl-6-phenyl-3,4-dihydropyridine-3,5-dicarboxylate

5-O-benzyl 3-O-ethyl 2,4-dimethyl-6-phenyl-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 54223911) has the molecular formula C24H25NO4 and a molecular weight of 391.47 g/mol. Its IUPAC name is 5-O-benzyl 3-O-ethyl 2,4-dimethyl-6-phenyl-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-benzyl 3-O-ethyl 2,4-dimethyl-6-phenyl-3,4-dihydropyridine-3,5-dicarboxylate
PubChem CID54223911
Molecular FormulaC24H25NO4
Molecular Weight391.47 g/mol
Exact Mass391.18
IUPAC Name5-O-benzyl 3-O-ethyl 2,4-dimethyl-6-phenyl-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1C(C)=NC(c2ccccc2)=C(C(=O)OCc2ccccc2)C1C
InChIInChI=1S/C24H25NO4/c1-4-28-23(26)20-16(2)21(24(27)29-15-18-11-7-5-8-12-18)22(25-17(20)3)19-13-9-6-10-14-19/h5-14,16,20H,4,15H2,1-3H3
InChIKeyQENKGEVIUOCSBV-UHFFFAOYSA-N
XLogP4.43
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-O-ethyl 5-O-[[4-(trifluoromethyl)phenyl]methyl] 2-methyl-6-phenyl-4-(2-phenylethynyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54003625
3-O-ethyl 5-O-[(2-methylphenyl)methyl] 2-methyl-6-phenyl-4-(2-phenylethynyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54019327
3-ethoxycarbonyl-2-methyl-6-phenyl-4-(2-phenylethynyl)-3,4-dihydropyridine-5-carboxylic acid
CID 54057914
benzyl 3-methyl-2H-azirine-2-carboxylate
CID 121219236
1-O-benzyl 3-O-ethyl 2-methyl-4-oxo-2,3-dihydropyridine-1,3-dicarboxylate
CID 139381248
dibenzyl 2,6-dimethyl-4-(4-phenylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 46227418
2-O-benzyl 1-O-ethyl cyclohexane-1,2-dicarboxylate
CID 138567000
ethyl (6R)-6-methyl-8-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 102000486
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
diethyl (1R,2S)-3,4,5,6-tetraphenylcyclohexa-3,5-diene-1,2-dicarboxylate
CID 92844906
ethyl 4-methyl-2-oxo-6-(2-phenylmethoxyphenyl)-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91489236
(4-phenylphenyl)methyl 6-(hydroxymethyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91191435

Frequently Asked Questions

What is the IUPAC name of 5-O-benzyl 3-O-ethyl 2,4-dimethyl-6-phenyl-3,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-benzyl 3-O-ethyl 2,4-dimethyl-6-phenyl-3,4-dihydropyridine-3,5-dicarboxylate (CID 54223911) is 5-O-benzyl 3-O-ethyl 2,4-dimethyl-6-phenyl-3,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-benzyl 3-O-ethyl 2,4-dimethyl-6-phenyl-3,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-benzyl 3-O-ethyl 2,4-dimethyl-6-phenyl-3,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1C(C)=NC(c2ccccc2)=C(C(=O)OCc2ccccc2)C1C.
What is the InChIKey of 5-O-benzyl 3-O-ethyl 2,4-dimethyl-6-phenyl-3,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is QENKGEVIUOCSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO4/c1-4-28-23(26)20-16(2)21(24(27)29-15-18-11-7-5-8-12-18)22(25-17(20)3)19-13-9-6-10-14-19/h5-14,16,20H,4,15H2,1-3H3.
What are the key properties of 5-O-benzyl 3-O-ethyl 2,4-dimethyl-6-phenyl-3,4-dihydropyridine-3,5-dicarboxylate?
5-O-benzyl 3-O-ethyl 2,4-dimethyl-6-phenyl-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 391.47 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-benzyl 3-O-ethyl 2,4-dimethyl-6-phenyl-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 54223911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).