molecular hydrogen;penta-1,3-diynyl 4-(4-fluorophenyl)-5-methyl-2,6-di(propan-2-yl)pyridine-3-carboxylate

C24H26FNO2 — CID 160568460

IUPACmolecular hydrogen;penta-1,3-diynyl 4-(4-fluorophenyl)-5-methyl-2,6-di(propan-2-yl)pyridine-3-carboxylate
SMILESCC#CC#COC(=O)c1c(C(C)C)nc(C(C)C)c(C)c1-c1ccc(F)cc1.[H][H]
InChIInChI=1S/C24H24FNO2.H2/c1-7-8-9-14-28-24(27)21-20(18-10-12-19(25)13-11-18)17(6)22(15(2)3)26-23(21)16(4)5;/h10-13,15-16H,1-6H3;1H
InChIKeyRAFUZWUNDUTRHK-UHFFFAOYSA-N
MW379.48 g/mol
LogP5.83
Rot. Bonds4

About molecular hydrogen;penta-1,3-diynyl 4-(4-fluorophenyl)-5-methyl-2,6-di(propan-2-yl)pyridine-3-carboxylate

molecular hydrogen;penta-1,3-diynyl 4-(4-fluorophenyl)-5-methyl-2,6-di(propan-2-yl)pyridine-3-carboxylate (PubChem CID 160568460) has the molecular formula C24H26FNO2 and a molecular weight of 379.48 g/mol. Its IUPAC name is molecular hydrogen;penta-1,3-diynyl 4-(4-fluorophenyl)-5-methyl-2,6-di(propan-2-yl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemolecular hydrogen;penta-1,3-diynyl 4-(4-fluorophenyl)-5-methyl-2,6-di(propan-2-yl)pyridine-3-carboxylate
PubChem CID160568460
Molecular FormulaC24H26FNO2
Molecular Weight379.48 g/mol
Exact Mass379.19
IUPAC Namemolecular hydrogen;penta-1,3-diynyl 4-(4-fluorophenyl)-5-methyl-2,6-di(propan-2-yl)pyridine-3-carboxylate
SMILESCC#CC#COC(=O)c1c(C(C)C)nc(C(C)C)c(C)c1-c1ccc(F)cc1.[H][H]
InChIInChI=1S/C24H24FNO2.H2/c1-7-8-9-14-28-24(27)21-20(18-10-12-19(25)13-11-18)17(6)22(15(2)3)26-23(21)16(4)5;/h10-13,15-16H,1-6H3;1H
InChIKeyRAFUZWUNDUTRHK-UHFFFAOYSA-N
XLogP5.83
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.48
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 molecular hydrogen;penta-1,3-diynyl 4-(4-fluorophenyl)-5-methyl-2,6-di(propan-2-yl)pyridine-3-carboxylate?
The IUPAC name of molecular hydrogen;penta-1,3-diynyl 4-(4-fluorophenyl)-5-methyl-2,6-di(propan-2-yl)pyridine-3-carboxylate (CID 160568460) is molecular hydrogen;penta-1,3-diynyl 4-(4-fluorophenyl)-5-methyl-2,6-di(propan-2-yl)pyridine-3-carboxylate.
What is the SMILES notation for molecular hydrogen;penta-1,3-diynyl 4-(4-fluorophenyl)-5-methyl-2,6-di(propan-2-yl)pyridine-3-carboxylate?
The canonical SMILES for molecular hydrogen;penta-1,3-diynyl 4-(4-fluorophenyl)-5-methyl-2,6-di(propan-2-yl)pyridine-3-carboxylate is CC#CC#COC(=O)c1c(C(C)C)nc(C(C)C)c(C)c1-c1ccc(F)cc1.[H][H].
What is the InChIKey of molecular hydrogen;penta-1,3-diynyl 4-(4-fluorophenyl)-5-methyl-2,6-di(propan-2-yl)pyridine-3-carboxylate?
The InChIKey is RAFUZWUNDUTRHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FNO2.H2/c1-7-8-9-14-28-24(27)21-20(18-10-12-19(25)13-11-18)17(6)22(15(2)3)26-23(21)16(4)5;/h10-13,15-16H,1-6H3;1H.
What are the key properties of molecular hydrogen;penta-1,3-diynyl 4-(4-fluorophenyl)-5-methyl-2,6-di(propan-2-yl)pyridine-3-carboxylate?
molecular hydrogen;penta-1,3-diynyl 4-(4-fluorophenyl)-5-methyl-2,6-di(propan-2-yl)pyridine-3-carboxylate has a molecular weight of 379.48 g/mol, XLogP of 5.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for molecular hydrogen;penta-1,3-diynyl 4-(4-fluorophenyl)-5-methyl-2,6-di(propan-2-yl)pyridine-3-carboxylate is sourced from PubChem (CID 160568460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).