5-O-tert-butyl 3-O-ethyl 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate

C28H29NO4 — CID 10575245

IUPAC5-O-tert-butyl 3-O-ethyl 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(c2ccccc2)=C(C(=O)OC(C)(C)C)C1C#Cc1ccccc1
InChIInChI=1S/C28H29NO4/c1-6-32-26(30)23-19(2)29-25(21-15-11-8-12-16-21)24(27(31)33-28(3,4)5)22(23)18-17-20-13-9-7-10-14-20/h7-16,22,29H,6H2,1-5H3
InChIKeyWCYSJJRDDZPEJG-UHFFFAOYSA-N
MW443.54 g/mol
LogP4.85
Rot. Bonds4

About 5-O-tert-butyl 3-O-ethyl 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate

5-O-tert-butyl 3-O-ethyl 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 10575245) has the molecular formula C28H29NO4 and a molecular weight of 443.54 g/mol. Its IUPAC name is 5-O-tert-butyl 3-O-ethyl 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-tert-butyl 3-O-ethyl 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID10575245
Molecular FormulaC28H29NO4
Molecular Weight443.54 g/mol
Exact Mass443.21
IUPAC Name5-O-tert-butyl 3-O-ethyl 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(c2ccccc2)=C(C(=O)OC(C)(C)C)C1C#Cc1ccccc1
InChIInChI=1S/C28H29NO4/c1-6-32-26(30)23-19(2)29-25(21-15-11-8-12-16-21)24(27(31)33-28(3,4)5)22(23)18-17-20-13-9-7-10-14-20/h7-16,22,29H,6H2,1-5H3
InChIKeyWCYSJJRDDZPEJG-UHFFFAOYSA-N
XLogP4.85
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3-carboxylic acid
CID 67112658
3-O-benzyl 5-O-ethyl 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10648294
3-O-ethyl 5-O-[(4-methylphenyl)methyl] 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10743704
diethyl 2,6-dimethyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 101024758
3-O-benzyl 5-O-ethyl (4S)-2-cyclopentyl-6-methyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 100918509
3-O-benzyl 5-O-ethyl 2-cyclohexyl-6-methyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 11799044
diethyl 4-(1-benzofuran-2-yl)-2-methyl-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 10622571
ethyl 4-ethyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 166450039
ethyl 4-methyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyridine-5-carboxylate
CID 15011883
diethyl 4-(2-benzofuran-1-yl)-2-methyl-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 67113712
5-O-ethyl 3-O-(3-pyridin-3-ylprop-2-ynyl) 2-methyl-6-(4-methylsulfanylphenyl)-4-(2-phenylethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 18362709
diethyl 2,6-dimethyl-4-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate;dihydrate;dihydrochloride
CID 174856611

Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 3-O-ethyl 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-tert-butyl 3-O-ethyl 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 10575245) is 5-O-tert-butyl 3-O-ethyl 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-tert-butyl 3-O-ethyl 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-tert-butyl 3-O-ethyl 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(c2ccccc2)=C(C(=O)OC(C)(C)C)C1C#Cc1ccccc1.
What is the InChIKey of 5-O-tert-butyl 3-O-ethyl 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is WCYSJJRDDZPEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO4/c1-6-32-26(30)23-19(2)29-25(21-15-11-8-12-16-21)24(27(31)33-28(3,4)5)22(23)18-17-20-13-9-7-10-14-20/h7-16,22,29H,6H2,1-5H3.
What are the key properties of 5-O-tert-butyl 3-O-ethyl 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate?
5-O-tert-butyl 3-O-ethyl 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 443.54 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 3-O-ethyl 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 10575245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).