3-O-ethyl 5-O-[(4-methylphenyl)methyl] 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate

C32H29NO4 — CID 10743704

IUPAC3-O-ethyl 5-O-[(4-methylphenyl)methyl] 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(c2ccccc2)=C(C(=O)OCc2ccc(C)cc2)C1C#Cc1ccccc1
InChIInChI=1S/C32H29NO4/c1-4-36-31(34)28-23(3)33-30(26-13-9-6-10-14-26)29(27(28)20-19-24-11-7-5-8-12-24)32(35)37-21-25-17-15-22(2)16-18-25/h5-18,27,33H,4,21H2,1-3H3
InChIKeyCTAHUEFTRXTOBC-UHFFFAOYSA-N
MW491.59 g/mol
LogP5.56
Rot. Bonds6

About 3-O-ethyl 5-O-[(4-methylphenyl)methyl] 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate

3-O-ethyl 5-O-[(4-methylphenyl)methyl] 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 10743704) has the molecular formula C32H29NO4 and a molecular weight of 491.59 g/mol. Its IUPAC name is 3-O-ethyl 5-O-[(4-methylphenyl)methyl] 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 5-O-[(4-methylphenyl)methyl] 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID10743704
Molecular FormulaC32H29NO4
Molecular Weight491.59 g/mol
Exact Mass491.21
IUPAC Name3-O-ethyl 5-O-[(4-methylphenyl)methyl] 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(c2ccccc2)=C(C(=O)OCc2ccc(C)cc2)C1C#Cc1ccccc1
InChIInChI=1S/C32H29NO4/c1-4-36-31(34)28-23(3)33-30(26-13-9-6-10-14-26)29(27(28)20-19-24-11-7-5-8-12-24)32(35)37-21-25-17-15-22(2)16-18-25/h5-18,27,33H,4,21H2,1-3H3
InChIKeyCTAHUEFTRXTOBC-UHFFFAOYSA-N
XLogP5.56
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.59
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 5-O-[(4-methylphenyl)methyl] 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-ethyl 5-O-[(4-methylphenyl)methyl] 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 10743704) is 3-O-ethyl 5-O-[(4-methylphenyl)methyl] 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 5-O-[(4-methylphenyl)methyl] 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-ethyl 5-O-[(4-methylphenyl)methyl] 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(c2ccccc2)=C(C(=O)OCc2ccc(C)cc2)C1C#Cc1ccccc1.
What is the InChIKey of 3-O-ethyl 5-O-[(4-methylphenyl)methyl] 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is CTAHUEFTRXTOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29NO4/c1-4-36-31(34)28-23(3)33-30(26-13-9-6-10-14-26)29(27(28)20-19-24-11-7-5-8-12-24)32(35)37-21-25-17-15-22(2)16-18-25/h5-18,27,33H,4,21H2,1-3H3.
What are the key properties of 3-O-ethyl 5-O-[(4-methylphenyl)methyl] 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate?
3-O-ethyl 5-O-[(4-methylphenyl)methyl] 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 491.59 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 5-O-[(4-methylphenyl)methyl] 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 10743704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).