9-butoxy-9-(2-phenylethynyl)fluorene

C25H22O — CID 153436010

IUPAC9-butoxy-9-(2-phenylethynyl)fluorene
SMILESCCCCOC1(C#Cc2ccccc2)c2ccccc2-c2ccccc21
InChIInChI=1S/C25H22O/c1-2-3-19-26-25(18-17-20-11-5-4-6-12-20)23-15-9-7-13-21(23)22-14-8-10-16-24(22)25/h4-16H,2-3,19H2,1H3
InChIKeyUOXXQBMZMRDKGD-UHFFFAOYSA-N
MW338.45 g/mol
LogP5.78
Rot. Bonds4

About 9-butoxy-9-(2-phenylethynyl)fluorene

9-butoxy-9-(2-phenylethynyl)fluorene (PubChem CID 153436010) has the molecular formula C25H22O and a molecular weight of 338.45 g/mol. Its IUPAC name is 9-butoxy-9-(2-phenylethynyl)fluorene.

Molecular Properties

Compound Name9-butoxy-9-(2-phenylethynyl)fluorene
PubChem CID153436010
Molecular FormulaC25H22O
Molecular Weight338.45 g/mol
Exact Mass338.17
IUPAC Name9-butoxy-9-(2-phenylethynyl)fluorene
SMILESCCCCOC1(C#Cc2ccccc2)c2ccccc2-c2ccccc21
InChIInChI=1S/C25H22O/c1-2-3-19-26-25(18-17-20-11-5-4-6-12-20)23-15-9-7-13-21(23)22-14-8-10-16-24(22)25/h4-16H,2-3,19H2,1H3
InChIKeyUOXXQBMZMRDKGD-UHFFFAOYSA-N
XLogP5.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.45
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-butoxy-9-(2-phenylethynyl)fluorene?
The IUPAC name of 9-butoxy-9-(2-phenylethynyl)fluorene (CID 153436010) is 9-butoxy-9-(2-phenylethynyl)fluorene.
What is the SMILES notation for 9-butoxy-9-(2-phenylethynyl)fluorene?
The canonical SMILES for 9-butoxy-9-(2-phenylethynyl)fluorene is CCCCOC1(C#Cc2ccccc2)c2ccccc2-c2ccccc21.
What is the InChIKey of 9-butoxy-9-(2-phenylethynyl)fluorene?
The InChIKey is UOXXQBMZMRDKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22O/c1-2-3-19-26-25(18-17-20-11-5-4-6-12-20)23-15-9-7-13-21(23)22-14-8-10-16-24(22)25/h4-16H,2-3,19H2,1H3.
What are the key properties of 9-butoxy-9-(2-phenylethynyl)fluorene?
9-butoxy-9-(2-phenylethynyl)fluorene has a molecular weight of 338.45 g/mol, XLogP of 5.78, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-butoxy-9-(2-phenylethynyl)fluorene is sourced from PubChem (CID 153436010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).