diethyl 2-methyl-4-[2-(3-methylphenyl)ethynyl]-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate

C27H27NO4 — CID 10717473

IUPACdiethyl 2-methyl-4-[2-(3-methylphenyl)ethynyl]-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(c2ccccc2)=C(C(=O)OCC)C1C#Cc1cccc(C)c1
InChIInChI=1S/C27H27NO4/c1-5-31-26(29)23-19(4)28-25(21-13-8-7-9-14-21)24(27(30)32-6-2)22(23)16-15-20-12-10-11-18(3)17-20/h7-14,17,22,28H,5-6H2,1-4H3
InChIKeyJOOCUDDSGPOXKQ-UHFFFAOYSA-N
MW429.52 g/mol
LogP4.38
Rot. Bonds5

About diethyl 2-methyl-4-[2-(3-methylphenyl)ethynyl]-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate

diethyl 2-methyl-4-[2-(3-methylphenyl)ethynyl]-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 10717473) has the molecular formula C27H27NO4 and a molecular weight of 429.52 g/mol. Its IUPAC name is diethyl 2-methyl-4-[2-(3-methylphenyl)ethynyl]-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-methyl-4-[2-(3-methylphenyl)ethynyl]-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID10717473
Molecular FormulaC27H27NO4
Molecular Weight429.52 g/mol
Exact Mass429.19
IUPAC Namediethyl 2-methyl-4-[2-(3-methylphenyl)ethynyl]-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(c2ccccc2)=C(C(=O)OCC)C1C#Cc1cccc(C)c1
InChIInChI=1S/C27H27NO4/c1-5-31-26(29)23-19(4)28-25(21-13-8-7-9-14-21)24(27(30)32-6-2)22(23)16-15-20-12-10-11-18(3)17-20/h7-14,17,22,28H,5-6H2,1-4H3
InChIKeyJOOCUDDSGPOXKQ-UHFFFAOYSA-N
XLogP4.38
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.38
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 diethyl 2-methyl-4-[2-(3-methylphenyl)ethynyl]-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 2-methyl-4-[2-(3-methylphenyl)ethynyl]-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 10717473) is diethyl 2-methyl-4-[2-(3-methylphenyl)ethynyl]-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 2-methyl-4-[2-(3-methylphenyl)ethynyl]-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 2-methyl-4-[2-(3-methylphenyl)ethynyl]-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(c2ccccc2)=C(C(=O)OCC)C1C#Cc1cccc(C)c1.
What is the InChIKey of diethyl 2-methyl-4-[2-(3-methylphenyl)ethynyl]-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is JOOCUDDSGPOXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO4/c1-5-31-26(29)23-19(4)28-25(21-13-8-7-9-14-21)24(27(30)32-6-2)22(23)16-15-20-12-10-11-18(3)17-20/h7-14,17,22,28H,5-6H2,1-4H3.
What are the key properties of diethyl 2-methyl-4-[2-(3-methylphenyl)ethynyl]-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate?
diethyl 2-methyl-4-[2-(3-methylphenyl)ethynyl]-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 429.52 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-methyl-4-[2-(3-methylphenyl)ethynyl]-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 10717473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).