bis[4-[2-(4-fluorophenyl)ethynyl]phenyl]methanone

C29H16F2O — CID 613998

IUPACbis[4-[2-(4-fluorophenyl)ethynyl]phenyl]methanone
SMILESO=C(c1ccc(C#Cc2ccc(F)cc2)cc1)c1ccc(C#Cc2ccc(F)cc2)cc1
InChIInChI=1S/C29H16F2O/c30-27-17-9-23(10-18-27)3-1-21-5-13-25(14-6-21)29(32)26-15-7-22(8-16-26)2-4-24-11-19-28(31)20-12-24/h5-20H
InChIKeyCQCNRSYTVJZASQ-UHFFFAOYSA-N
MW418.44 g/mol
LogP6.00
Rot. Bonds2

About bis[4-[2-(4-fluorophenyl)ethynyl]phenyl]methanone

bis[4-[2-(4-fluorophenyl)ethynyl]phenyl]methanone (PubChem CID 613998) has the molecular formula C29H16F2O and a molecular weight of 418.44 g/mol. Its IUPAC name is bis[4-[2-(4-fluorophenyl)ethynyl]phenyl]methanone.

Molecular Properties

Compound Namebis[4-[2-(4-fluorophenyl)ethynyl]phenyl]methanone
PubChem CID613998
Molecular FormulaC29H16F2O
Molecular Weight418.44 g/mol
Exact Mass418.12
IUPAC Namebis[4-[2-(4-fluorophenyl)ethynyl]phenyl]methanone
SMILESO=C(c1ccc(C#Cc2ccc(F)cc2)cc1)c1ccc(C#Cc2ccc(F)cc2)cc1
InChIInChI=1S/C29H16F2O/c30-27-17-9-23(10-18-27)3-1-21-5-13-25(14-6-21)29(32)26-15-7-22(8-16-26)2-4-24-11-19-28(31)20-12-24/h5-20H
InChIKeyCQCNRSYTVJZASQ-UHFFFAOYSA-N
XLogP6.00
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.44
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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[4-[2-(4-fluorophenyl)ethynyl]phenyl]methanone?
The IUPAC name of bis[4-[2-(4-fluorophenyl)ethynyl]phenyl]methanone (CID 613998) is bis[4-[2-(4-fluorophenyl)ethynyl]phenyl]methanone.
What is the SMILES notation for bis[4-[2-(4-fluorophenyl)ethynyl]phenyl]methanone?
The canonical SMILES for bis[4-[2-(4-fluorophenyl)ethynyl]phenyl]methanone is O=C(c1ccc(C#Cc2ccc(F)cc2)cc1)c1ccc(C#Cc2ccc(F)cc2)cc1.
What is the InChIKey of bis[4-[2-(4-fluorophenyl)ethynyl]phenyl]methanone?
The InChIKey is CQCNRSYTVJZASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H16F2O/c30-27-17-9-23(10-18-27)3-1-21-5-13-25(14-6-21)29(32)26-15-7-22(8-16-26)2-4-24-11-19-28(31)20-12-24/h5-20H.
What are the key properties of bis[4-[2-(4-fluorophenyl)ethynyl]phenyl]methanone?
bis[4-[2-(4-fluorophenyl)ethynyl]phenyl]methanone has a molecular weight of 418.44 g/mol, XLogP of 6.00, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-[2-(4-fluorophenyl)ethynyl]phenyl]methanone is sourced from PubChem (CID 613998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).