bis(prop-2-ynyl) 1,2,6-trimethyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate

C23H20F3NO4 — CID 54236082

IUPACbis(prop-2-ynyl) 1,2,6-trimethyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
SMILESC#CCOC(=O)C1=C(C)N(C)C(C)=C(C(=O)OCC#C)C1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H20F3NO4/c1-6-11-30-21(28)18-14(3)27(5)15(4)19(22(29)31-12-7-2)20(18)16-9-8-10-17(13-16)23(24,25)26/h1-2,8-10,13,20H,11-12H2,3-5H3
InChIKeyQMQWURWXJZWIOS-UHFFFAOYSA-N
MW431.41 g/mol
LogP3.64
Rot. Bonds5

About bis(prop-2-ynyl) 1,2,6-trimethyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate

bis(prop-2-ynyl) 1,2,6-trimethyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate (PubChem CID 54236082) has the molecular formula C23H20F3NO4 and a molecular weight of 431.41 g/mol. Its IUPAC name is bis(prop-2-ynyl) 1,2,6-trimethyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namebis(prop-2-ynyl) 1,2,6-trimethyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
PubChem CID54236082
Molecular FormulaC23H20F3NO4
Molecular Weight431.41 g/mol
Exact Mass431.13
IUPAC Namebis(prop-2-ynyl) 1,2,6-trimethyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
SMILESC#CCOC(=O)C1=C(C)N(C)C(C)=C(C(=O)OCC#C)C1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H20F3NO4/c1-6-11-30-21(28)18-14(3)27(5)15(4)19(22(29)31-12-7-2)20(18)16-9-8-10-17(13-16)23(24,25)26/h1-2,8-10,13,20H,11-12H2,3-5H3
InChIKeyQMQWURWXJZWIOS-UHFFFAOYSA-N
XLogP3.64
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.41
LogP ≤ 53.64
H-Bond Donors ≤ 50
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 bis(prop-2-ynyl) 1,2,6-trimethyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of bis(prop-2-ynyl) 1,2,6-trimethyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate (CID 54236082) is bis(prop-2-ynyl) 1,2,6-trimethyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for bis(prop-2-ynyl) 1,2,6-trimethyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for bis(prop-2-ynyl) 1,2,6-trimethyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate is C#CCOC(=O)C1=C(C)N(C)C(C)=C(C(=O)OCC#C)C1c1cccc(C(F)(F)F)c1.
What is the InChIKey of bis(prop-2-ynyl) 1,2,6-trimethyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate?
The InChIKey is QMQWURWXJZWIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3NO4/c1-6-11-30-21(28)18-14(3)27(5)15(4)19(22(29)31-12-7-2)20(18)16-9-8-10-17(13-16)23(24,25)26/h1-2,8-10,13,20H,11-12H2,3-5H3.
What are the key properties of bis(prop-2-ynyl) 1,2,6-trimethyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate?
bis(prop-2-ynyl) 1,2,6-trimethyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate has a molecular weight of 431.41 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(prop-2-ynyl) 1,2,6-trimethyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 54236082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).