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

C33H31NO4 — CID 10791668

IUPAC3-O-ethyl 5-O-(3-phenylpropyl) 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(c2ccccc2)=C(C(=O)OCCCc2ccccc2)C1C#Cc1ccccc1
InChIInChI=1S/C33H31NO4/c1-3-37-32(35)29-24(2)34-31(27-19-11-6-12-20-27)30(28(29)22-21-26-16-9-5-10-17-26)33(36)38-23-13-18-25-14-7-4-8-15-25/h4-12,14-17,19-20,28,34H,3,13,18,23H2,1-2H3
InChIKeyVXYJRFUWTRZBEZ-UHFFFAOYSA-N
MW505.61 g/mol
LogP5.68
Rot. Bonds8

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

3-O-ethyl 5-O-(3-phenylpropyl) 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 10791668) has the molecular formula C33H31NO4 and a molecular weight of 505.61 g/mol. Its IUPAC name is 3-O-ethyl 5-O-(3-phenylpropyl) 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 5-O-(3-phenylpropyl) 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID10791668
Molecular FormulaC33H31NO4
Molecular Weight505.61 g/mol
Exact Mass505.23
IUPAC Name3-O-ethyl 5-O-(3-phenylpropyl) 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(c2ccccc2)=C(C(=O)OCCCc2ccccc2)C1C#Cc1ccccc1
InChIInChI=1S/C33H31NO4/c1-3-37-32(35)29-24(2)34-31(27-19-11-6-12-20-27)30(28(29)22-21-26-16-9-5-10-17-26)33(36)38-23-13-18-25-14-7-4-8-15-25/h4-12,14-17,19-20,28,34H,3,13,18,23H2,1-2H3
InChIKeyVXYJRFUWTRZBEZ-UHFFFAOYSA-N
XLogP5.68
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.61
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-phenylpropyl) 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-ethyl 5-O-(3-phenylpropyl) 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 10791668) is 3-O-ethyl 5-O-(3-phenylpropyl) 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 5-O-(3-phenylpropyl) 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-ethyl 5-O-(3-phenylpropyl) 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(c2ccccc2)=C(C(=O)OCCCc2ccccc2)C1C#Cc1ccccc1.
What is the InChIKey of 3-O-ethyl 5-O-(3-phenylpropyl) 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is VXYJRFUWTRZBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31NO4/c1-3-37-32(35)29-24(2)34-31(27-19-11-6-12-20-27)30(28(29)22-21-26-16-9-5-10-17-26)33(36)38-23-13-18-25-14-7-4-8-15-25/h4-12,14-17,19-20,28,34H,3,13,18,23H2,1-2H3.
What are the key properties of 3-O-ethyl 5-O-(3-phenylpropyl) 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate?
3-O-ethyl 5-O-(3-phenylpropyl) 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 505.61 g/mol, XLogP of 5.68, 8 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-(3-phenylpropyl) 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 10791668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).