2-(2-ethynyl-4,6-dimethylphenyl)-5-[1-[4-(3-fluorophenyl)triazol-1-yl]ethyl]-3-hydroxycyclohex-2-en-1-one

C26H24FN3O2 — CID 90194893

IUPAC2-(2-ethynyl-4,6-dimethylphenyl)-5-[1-[4-(3-fluorophenyl)triazol-1-yl]ethyl]-3-hydroxycyclohex-2-en-1-one
SMILESC#Cc1cc(C)cc(C)c1C1=C(O)CC(C(C)n2cc(-c3cccc(F)c3)nn2)CC1=O
InChIInChI=1S/C26H24FN3O2/c1-5-18-10-15(2)9-16(3)25(18)26-23(31)12-20(13-24(26)32)17(4)30-14-22(28-29-30)19-7-6-8-21(27)11-19/h1,6-11,14,17,20,31H,12-13H2,2-4H3
InChIKeyRYEOAJNBRFZAKH-UHFFFAOYSA-N
MW429.50 g/mol
LogP5.19
Rot. Bonds4

About 2-(2-ethynyl-4,6-dimethylphenyl)-5-[1-[4-(3-fluorophenyl)triazol-1-yl]ethyl]-3-hydroxycyclohex-2-en-1-one

2-(2-ethynyl-4,6-dimethylphenyl)-5-[1-[4-(3-fluorophenyl)triazol-1-yl]ethyl]-3-hydroxycyclohex-2-en-1-one (PubChem CID 90194893) has the molecular formula C26H24FN3O2 and a molecular weight of 429.50 g/mol. Its IUPAC name is 2-(2-ethynyl-4,6-dimethylphenyl)-5-[1-[4-(3-fluorophenyl)triazol-1-yl]ethyl]-3-hydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(2-ethynyl-4,6-dimethylphenyl)-5-[1-[4-(3-fluorophenyl)triazol-1-yl]ethyl]-3-hydroxycyclohex-2-en-1-one
PubChem CID90194893
Molecular FormulaC26H24FN3O2
Molecular Weight429.50 g/mol
Exact Mass429.19
IUPAC Name2-(2-ethynyl-4,6-dimethylphenyl)-5-[1-[4-(3-fluorophenyl)triazol-1-yl]ethyl]-3-hydroxycyclohex-2-en-1-one
SMILESC#Cc1cc(C)cc(C)c1C1=C(O)CC(C(C)n2cc(-c3cccc(F)c3)nn2)CC1=O
InChIInChI=1S/C26H24FN3O2/c1-5-18-10-15(2)9-16(3)25(18)26-23(31)12-20(13-24(26)32)17(4)30-14-22(28-29-30)19-7-6-8-21(27)11-19/h1,6-11,14,17,20,31H,12-13H2,2-4H3
InChIKeyRYEOAJNBRFZAKH-UHFFFAOYSA-N
XLogP5.19
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.50
LogP ≤ 55.19
H-Bond Donors ≤ 51
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 2-(2-ethynyl-4,6-dimethylphenyl)-5-[1-[4-(3-fluorophenyl)triazol-1-yl]ethyl]-3-hydroxycyclohex-2-en-1-one?
The IUPAC name of 2-(2-ethynyl-4,6-dimethylphenyl)-5-[1-[4-(3-fluorophenyl)triazol-1-yl]ethyl]-3-hydroxycyclohex-2-en-1-one (CID 90194893) is 2-(2-ethynyl-4,6-dimethylphenyl)-5-[1-[4-(3-fluorophenyl)triazol-1-yl]ethyl]-3-hydroxycyclohex-2-en-1-one.
What is the SMILES notation for 2-(2-ethynyl-4,6-dimethylphenyl)-5-[1-[4-(3-fluorophenyl)triazol-1-yl]ethyl]-3-hydroxycyclohex-2-en-1-one?
The canonical SMILES for 2-(2-ethynyl-4,6-dimethylphenyl)-5-[1-[4-(3-fluorophenyl)triazol-1-yl]ethyl]-3-hydroxycyclohex-2-en-1-one is C#Cc1cc(C)cc(C)c1C1=C(O)CC(C(C)n2cc(-c3cccc(F)c3)nn2)CC1=O.
What is the InChIKey of 2-(2-ethynyl-4,6-dimethylphenyl)-5-[1-[4-(3-fluorophenyl)triazol-1-yl]ethyl]-3-hydroxycyclohex-2-en-1-one?
The InChIKey is RYEOAJNBRFZAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O2/c1-5-18-10-15(2)9-16(3)25(18)26-23(31)12-20(13-24(26)32)17(4)30-14-22(28-29-30)19-7-6-8-21(27)11-19/h1,6-11,14,17,20,31H,12-13H2,2-4H3.
What are the key properties of 2-(2-ethynyl-4,6-dimethylphenyl)-5-[1-[4-(3-fluorophenyl)triazol-1-yl]ethyl]-3-hydroxycyclohex-2-en-1-one?
2-(2-ethynyl-4,6-dimethylphenyl)-5-[1-[4-(3-fluorophenyl)triazol-1-yl]ethyl]-3-hydroxycyclohex-2-en-1-one has a molecular weight of 429.50 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethynyl-4,6-dimethylphenyl)-5-[1-[4-(3-fluorophenyl)triazol-1-yl]ethyl]-3-hydroxycyclohex-2-en-1-one is sourced from PubChem (CID 90194893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).