3-benzoyl-2-phenylbicyclo[3.3.1]nonan-9-one

C22H22O2 — CID 13397546

IUPAC3-benzoyl-2-phenylbicyclo[3.3.1]nonan-9-one
SMILESO=C(c1ccccc1)C1CC2CCCC(C2=O)C1c1ccccc1
InChIInChI=1S/C22H22O2/c23-21(16-10-5-2-6-11-16)19-14-17-12-7-13-18(22(17)24)20(19)15-8-3-1-4-9-15/h1-6,8-11,17-20H,7,12-14H2
InChIKeyZELHBVLHJWLWQI-UHFFFAOYSA-N
MW318.42 g/mol
LogP4.66
Rot. Bonds3

About 3-benzoyl-2-phenylbicyclo[3.3.1]nonan-9-one

3-benzoyl-2-phenylbicyclo[3.3.1]nonan-9-one (PubChem CID 13397546) has the molecular formula C22H22O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is 3-benzoyl-2-phenylbicyclo[3.3.1]nonan-9-one.

Molecular Properties

Compound Name3-benzoyl-2-phenylbicyclo[3.3.1]nonan-9-one
PubChem CID13397546
Molecular FormulaC22H22O2
Molecular Weight318.42 g/mol
Exact Mass318.16
IUPAC Name3-benzoyl-2-phenylbicyclo[3.3.1]nonan-9-one
SMILESO=C(c1ccccc1)C1CC2CCCC(C2=O)C1c1ccccc1
InChIInChI=1S/C22H22O2/c23-21(16-10-5-2-6-11-16)19-14-17-12-7-13-18(22(17)24)20(19)15-8-3-1-4-9-15/h1-6,8-11,17-20H,7,12-14H2
InChIKeyZELHBVLHJWLWQI-UHFFFAOYSA-N
XLogP4.66
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-benzoyl-2-phenylbicyclo[3.3.1]nonan-9-one?
The IUPAC name of 3-benzoyl-2-phenylbicyclo[3.3.1]nonan-9-one (CID 13397546) is 3-benzoyl-2-phenylbicyclo[3.3.1]nonan-9-one.
What is the SMILES notation for 3-benzoyl-2-phenylbicyclo[3.3.1]nonan-9-one?
The canonical SMILES for 3-benzoyl-2-phenylbicyclo[3.3.1]nonan-9-one is O=C(c1ccccc1)C1CC2CCCC(C2=O)C1c1ccccc1.
What is the InChIKey of 3-benzoyl-2-phenylbicyclo[3.3.1]nonan-9-one?
The InChIKey is ZELHBVLHJWLWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O2/c23-21(16-10-5-2-6-11-16)19-14-17-12-7-13-18(22(17)24)20(19)15-8-3-1-4-9-15/h1-6,8-11,17-20H,7,12-14H2.
What are the key properties of 3-benzoyl-2-phenylbicyclo[3.3.1]nonan-9-one?
3-benzoyl-2-phenylbicyclo[3.3.1]nonan-9-one has a molecular weight of 318.42 g/mol, XLogP of 4.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-2-phenylbicyclo[3.3.1]nonan-9-one is sourced from PubChem (CID 13397546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).