2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3-carboxylic acid

C26H25NO4 — CID 67112658

IUPAC2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3-carboxylic acid
SMILESCC1=C(C(=O)O)C(C#Cc2ccccc2)C(C(=O)OC(C)(C)C)=C(c2ccccc2)N1
InChIInChI=1S/C26H25NO4/c1-17-21(24(28)29)20(16-15-18-11-7-5-8-12-18)22(25(30)31-26(2,3)4)23(27-17)19-13-9-6-10-14-19/h5-14,20,27H,1-4H3,(H,28,29)
InChIKeyYFVFILZQJCXMMY-UHFFFAOYSA-N
MW415.49 g/mol
LogP4.37
Rot. Bonds3

About 2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3-carboxylic acid

2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3-carboxylic acid (PubChem CID 67112658) has the molecular formula C26H25NO4 and a molecular weight of 415.49 g/mol. Its IUPAC name is 2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3-carboxylic acid
PubChem CID67112658
Molecular FormulaC26H25NO4
Molecular Weight415.49 g/mol
Exact Mass415.18
IUPAC Name2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3-carboxylic acid
SMILESCC1=C(C(=O)O)C(C#Cc2ccccc2)C(C(=O)OC(C)(C)C)=C(c2ccccc2)N1
InChIInChI=1S/C26H25NO4/c1-17-21(24(28)29)20(16-15-18-11-7-5-8-12-18)22(25(30)31-26(2,3)4)23(27-17)19-13-9-6-10-14-19/h5-14,20,27H,1-4H3,(H,28,29)
InChIKeyYFVFILZQJCXMMY-UHFFFAOYSA-N
XLogP4.37
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3-carboxylic acid?
The IUPAC name of 2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3-carboxylic acid (CID 67112658) is 2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3-carboxylic acid.
What is the SMILES notation for 2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3-carboxylic acid?
The canonical SMILES for 2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3-carboxylic acid is CC1=C(C(=O)O)C(C#Cc2ccccc2)C(C(=O)OC(C)(C)C)=C(c2ccccc2)N1.
What is the InChIKey of 2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3-carboxylic acid?
The InChIKey is YFVFILZQJCXMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO4/c1-17-21(24(28)29)20(16-15-18-11-7-5-8-12-18)22(25(30)31-26(2,3)4)23(27-17)19-13-9-6-10-14-19/h5-14,20,27H,1-4H3,(H,28,29).
What are the key properties of 2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3-carboxylic acid?
2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3-carboxylic acid has a molecular weight of 415.49 g/mol, XLogP of 4.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 67112658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).