3-O-ethyl 5-O-[[4-(trifluoromethyl)phenyl]methyl] 1-(ethoxymethyl)-2-methyl-6-phenyl-4-(2-phenylethynyl)-4H-pyridine-3,5-dicarboxylate

C35H32F3NO5 — CID 10746195

IUPAC3-O-ethyl 5-O-[[4-(trifluoromethyl)phenyl]methyl] 1-(ethoxymethyl)-2-methyl-6-phenyl-4-(2-phenylethynyl)-4H-pyridine-3,5-dicarboxylate
SMILESCCOCN1C(C)=C(C(=O)OCC)C(C#Cc2ccccc2)C(C(=O)OCc2ccc(C(F)(F)F)cc2)=C1c1ccccc1
InChIInChI=1S/C35H32F3NO5/c1-4-42-23-39-24(3)30(33(40)43-5-2)29(21-18-25-12-8-6-9-13-25)31(32(39)27-14-10-7-11-15-27)34(41)44-22-26-16-19-28(20-17-26)35(36,37)38/h6-17,19-20,29H,4-5,22-23H2,1-3H3
InChIKeyVMDBEENTWWMZRJ-UHFFFAOYSA-N
MW603.64 g/mol
LogP6.97
Rot. Bonds9

About 3-O-ethyl 5-O-[[4-(trifluoromethyl)phenyl]methyl] 1-(ethoxymethyl)-2-methyl-6-phenyl-4-(2-phenylethynyl)-4H-pyridine-3,5-dicarboxylate

3-O-ethyl 5-O-[[4-(trifluoromethyl)phenyl]methyl] 1-(ethoxymethyl)-2-methyl-6-phenyl-4-(2-phenylethynyl)-4H-pyridine-3,5-dicarboxylate (PubChem CID 10746195) has the molecular formula C35H32F3NO5 and a molecular weight of 603.64 g/mol. Its IUPAC name is 3-O-ethyl 5-O-[[4-(trifluoromethyl)phenyl]methyl] 1-(ethoxymethyl)-2-methyl-6-phenyl-4-(2-phenylethynyl)-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 5-O-[[4-(trifluoromethyl)phenyl]methyl] 1-(ethoxymethyl)-2-methyl-6-phenyl-4-(2-phenylethynyl)-4H-pyridine-3,5-dicarboxylate
PubChem CID10746195
Molecular FormulaC35H32F3NO5
Molecular Weight603.64 g/mol
Exact Mass603.22
IUPAC Name3-O-ethyl 5-O-[[4-(trifluoromethyl)phenyl]methyl] 1-(ethoxymethyl)-2-methyl-6-phenyl-4-(2-phenylethynyl)-4H-pyridine-3,5-dicarboxylate
SMILESCCOCN1C(C)=C(C(=O)OCC)C(C#Cc2ccccc2)C(C(=O)OCc2ccc(C(F)(F)F)cc2)=C1c1ccccc1
InChIInChI=1S/C35H32F3NO5/c1-4-42-23-39-24(3)30(33(40)43-5-2)29(21-18-25-12-8-6-9-13-25)31(32(39)27-14-10-7-11-15-27)34(41)44-22-26-16-19-28(20-17-26)35(36,37)38/h6-17,19-20,29H,4-5,22-23H2,1-3H3
InChIKeyVMDBEENTWWMZRJ-UHFFFAOYSA-N
XLogP6.97
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.64
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(trifluoromethyl)phenyl]methyl] 1-(ethoxymethyl)-2-methyl-6-phenyl-4-(2-phenylethynyl)-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-ethyl 5-O-[[4-(trifluoromethyl)phenyl]methyl] 1-(ethoxymethyl)-2-methyl-6-phenyl-4-(2-phenylethynyl)-4H-pyridine-3,5-dicarboxylate (CID 10746195) is 3-O-ethyl 5-O-[[4-(trifluoromethyl)phenyl]methyl] 1-(ethoxymethyl)-2-methyl-6-phenyl-4-(2-phenylethynyl)-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 5-O-[[4-(trifluoromethyl)phenyl]methyl] 1-(ethoxymethyl)-2-methyl-6-phenyl-4-(2-phenylethynyl)-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-ethyl 5-O-[[4-(trifluoromethyl)phenyl]methyl] 1-(ethoxymethyl)-2-methyl-6-phenyl-4-(2-phenylethynyl)-4H-pyridine-3,5-dicarboxylate is CCOCN1C(C)=C(C(=O)OCC)C(C#Cc2ccccc2)C(C(=O)OCc2ccc(C(F)(F)F)cc2)=C1c1ccccc1.
What is the InChIKey of 3-O-ethyl 5-O-[[4-(trifluoromethyl)phenyl]methyl] 1-(ethoxymethyl)-2-methyl-6-phenyl-4-(2-phenylethynyl)-4H-pyridine-3,5-dicarboxylate?
The InChIKey is VMDBEENTWWMZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32F3NO5/c1-4-42-23-39-24(3)30(33(40)43-5-2)29(21-18-25-12-8-6-9-13-25)31(32(39)27-14-10-7-11-15-27)34(41)44-22-26-16-19-28(20-17-26)35(36,37)38/h6-17,19-20,29H,4-5,22-23H2,1-3H3.
What are the key properties of 3-O-ethyl 5-O-[[4-(trifluoromethyl)phenyl]methyl] 1-(ethoxymethyl)-2-methyl-6-phenyl-4-(2-phenylethynyl)-4H-pyridine-3,5-dicarboxylate?
3-O-ethyl 5-O-[[4-(trifluoromethyl)phenyl]methyl] 1-(ethoxymethyl)-2-methyl-6-phenyl-4-(2-phenylethynyl)-4H-pyridine-3,5-dicarboxylate has a molecular weight of 603.64 g/mol, XLogP of 6.97, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 5-O-[[4-(trifluoromethyl)phenyl]methyl] 1-(ethoxymethyl)-2-methyl-6-phenyl-4-(2-phenylethynyl)-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 10746195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).