1,4-diphenylbut-3-yn-2-yl 3,5-bis(trifluoromethyl)benzoate

C25H16F6O2 — CID 164665766

IUPAC1,4-diphenylbut-3-yn-2-yl 3,5-bis(trifluoromethyl)benzoate
SMILESO=C(OC(C#Cc1ccccc1)Cc1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H16F6O2/c26-24(27,28)20-14-19(15-21(16-20)25(29,30)31)23(32)33-22(13-18-9-5-2-6-10-18)12-11-17-7-3-1-4-8-17/h1-10,14-16,22H,13H2
InChIKeyFJEJVWYHMAADMZ-UHFFFAOYSA-N
MW462.39 g/mol
LogP6.54
Rot. Bonds4

About 1,4-diphenylbut-3-yn-2-yl 3,5-bis(trifluoromethyl)benzoate

1,4-diphenylbut-3-yn-2-yl 3,5-bis(trifluoromethyl)benzoate (PubChem CID 164665766) has the molecular formula C25H16F6O2 and a molecular weight of 462.39 g/mol. Its IUPAC name is 1,4-diphenylbut-3-yn-2-yl 3,5-bis(trifluoromethyl)benzoate.

Molecular Properties

Compound Name1,4-diphenylbut-3-yn-2-yl 3,5-bis(trifluoromethyl)benzoate
PubChem CID164665766
Molecular FormulaC25H16F6O2
Molecular Weight462.39 g/mol
Exact Mass462.11
IUPAC Name1,4-diphenylbut-3-yn-2-yl 3,5-bis(trifluoromethyl)benzoate
SMILESO=C(OC(C#Cc1ccccc1)Cc1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H16F6O2/c26-24(27,28)20-14-19(15-21(16-20)25(29,30)31)23(32)33-22(13-18-9-5-2-6-10-18)12-11-17-7-3-1-4-8-17/h1-10,14-16,22H,13H2
InChIKeyFJEJVWYHMAADMZ-UHFFFAOYSA-N
XLogP6.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.39
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1,4-diphenylbut-3-yn-2-yl 3,5-bis(trifluoromethyl)benzoate?
The IUPAC name of 1,4-diphenylbut-3-yn-2-yl 3,5-bis(trifluoromethyl)benzoate (CID 164665766) is 1,4-diphenylbut-3-yn-2-yl 3,5-bis(trifluoromethyl)benzoate.
What is the SMILES notation for 1,4-diphenylbut-3-yn-2-yl 3,5-bis(trifluoromethyl)benzoate?
The canonical SMILES for 1,4-diphenylbut-3-yn-2-yl 3,5-bis(trifluoromethyl)benzoate is O=C(OC(C#Cc1ccccc1)Cc1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1,4-diphenylbut-3-yn-2-yl 3,5-bis(trifluoromethyl)benzoate?
The InChIKey is FJEJVWYHMAADMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F6O2/c26-24(27,28)20-14-19(15-21(16-20)25(29,30)31)23(32)33-22(13-18-9-5-2-6-10-18)12-11-17-7-3-1-4-8-17/h1-10,14-16,22H,13H2.
What are the key properties of 1,4-diphenylbut-3-yn-2-yl 3,5-bis(trifluoromethyl)benzoate?
1,4-diphenylbut-3-yn-2-yl 3,5-bis(trifluoromethyl)benzoate has a molecular weight of 462.39 g/mol, XLogP of 6.54, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diphenylbut-3-yn-2-yl 3,5-bis(trifluoromethyl)benzoate is sourced from PubChem (CID 164665766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).