4-(2-bicyclo[2.2.1]heptanyloxy)-1-phenylbut-2-yn-1-one

C17H18O2 — CID 3040632

IUPAC4-(2-bicyclo[2.2.1]heptanyloxy)-1-phenylbut-2-yn-1-one
SMILESO=C(C#CCOC1CC2CCC1C2)c1ccccc1
InChIInChI=1S/C17H18O2/c18-16(14-5-2-1-3-6-14)7-4-10-19-17-12-13-8-9-15(17)11-13/h1-3,5-6,13,15,17H,8-12H2
InChIKeyFMDYFPNVZBCBJU-UHFFFAOYSA-N
MW254.33 g/mol
LogP3.08
Rot. Bonds3

About 4-(2-bicyclo[2.2.1]heptanyloxy)-1-phenylbut-2-yn-1-one

4-(2-bicyclo[2.2.1]heptanyloxy)-1-phenylbut-2-yn-1-one (PubChem CID 3040632) has the molecular formula C17H18O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is 4-(2-bicyclo[2.2.1]heptanyloxy)-1-phenylbut-2-yn-1-one.

Molecular Properties

Compound Name4-(2-bicyclo[2.2.1]heptanyloxy)-1-phenylbut-2-yn-1-one
PubChem CID3040632
Molecular FormulaC17H18O2
Molecular Weight254.33 g/mol
Exact Mass254.13
IUPAC Name4-(2-bicyclo[2.2.1]heptanyloxy)-1-phenylbut-2-yn-1-one
SMILESO=C(C#CCOC1CC2CCC1C2)c1ccccc1
InChIInChI=1S/C17H18O2/c18-16(14-5-2-1-3-6-14)7-4-10-19-17-12-13-8-9-15(17)11-13/h1-3,5-6,13,15,17H,8-12H2
InChIKeyFMDYFPNVZBCBJU-UHFFFAOYSA-N
XLogP3.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-bicyclo[2.2.1]heptanyloxy)-1-phenylbut-2-yn-1-one?
The IUPAC name of 4-(2-bicyclo[2.2.1]heptanyloxy)-1-phenylbut-2-yn-1-one (CID 3040632) is 4-(2-bicyclo[2.2.1]heptanyloxy)-1-phenylbut-2-yn-1-one.
What is the SMILES notation for 4-(2-bicyclo[2.2.1]heptanyloxy)-1-phenylbut-2-yn-1-one?
The canonical SMILES for 4-(2-bicyclo[2.2.1]heptanyloxy)-1-phenylbut-2-yn-1-one is O=C(C#CCOC1CC2CCC1C2)c1ccccc1.
What is the InChIKey of 4-(2-bicyclo[2.2.1]heptanyloxy)-1-phenylbut-2-yn-1-one?
The InChIKey is FMDYFPNVZBCBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O2/c18-16(14-5-2-1-3-6-14)7-4-10-19-17-12-13-8-9-15(17)11-13/h1-3,5-6,13,15,17H,8-12H2.
What are the key properties of 4-(2-bicyclo[2.2.1]heptanyloxy)-1-phenylbut-2-yn-1-one?
4-(2-bicyclo[2.2.1]heptanyloxy)-1-phenylbut-2-yn-1-one has a molecular weight of 254.33 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bicyclo[2.2.1]heptanyloxy)-1-phenylbut-2-yn-1-one is sourced from PubChem (CID 3040632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).