(4-ethyl-3-phenyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)-phenylmethanone

C21H20O2 — CID 73348953

IUPAC(4-ethyl-3-phenyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)-phenylmethanone
SMILESCCC12C=CC(O1)C(C(=O)c1ccccc1)C2c1ccccc1
InChIInChI=1S/C21H20O2/c1-2-21-14-13-17(23-21)18(19(21)15-9-5-3-6-10-15)20(22)16-11-7-4-8-12-16/h3-14,17-19H,2H2,1H3
InChIKeyQKJALJUDOLOGJB-UHFFFAOYSA-N
MW304.39 g/mol
LogP4.39
Rot. Bonds4

About (4-ethyl-3-phenyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)-phenylmethanone

(4-ethyl-3-phenyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)-phenylmethanone (PubChem CID 73348953) has the molecular formula C21H20O2 and a molecular weight of 304.39 g/mol. Its IUPAC name is (4-ethyl-3-phenyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)-phenylmethanone.

Molecular Properties

Compound Name(4-ethyl-3-phenyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)-phenylmethanone
PubChem CID73348953
Molecular FormulaC21H20O2
Molecular Weight304.39 g/mol
Exact Mass304.15
IUPAC Name(4-ethyl-3-phenyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)-phenylmethanone
SMILESCCC12C=CC(O1)C(C(=O)c1ccccc1)C2c1ccccc1
InChIInChI=1S/C21H20O2/c1-2-21-14-13-17(23-21)18(19(21)15-9-5-3-6-10-15)20(22)16-11-7-4-8-12-16/h3-14,17-19H,2H2,1H3
InChIKeyQKJALJUDOLOGJB-UHFFFAOYSA-N
XLogP4.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-ethyl-3-phenyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)-phenylmethanone?
The IUPAC name of (4-ethyl-3-phenyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)-phenylmethanone (CID 73348953) is (4-ethyl-3-phenyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)-phenylmethanone.
What is the SMILES notation for (4-ethyl-3-phenyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)-phenylmethanone?
The canonical SMILES for (4-ethyl-3-phenyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)-phenylmethanone is CCC12C=CC(O1)C(C(=O)c1ccccc1)C2c1ccccc1.
What is the InChIKey of (4-ethyl-3-phenyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)-phenylmethanone?
The InChIKey is QKJALJUDOLOGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O2/c1-2-21-14-13-17(23-21)18(19(21)15-9-5-3-6-10-15)20(22)16-11-7-4-8-12-16/h3-14,17-19H,2H2,1H3.
What are the key properties of (4-ethyl-3-phenyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)-phenylmethanone?
(4-ethyl-3-phenyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)-phenylmethanone has a molecular weight of 304.39 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethyl-3-phenyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)-phenylmethanone is sourced from PubChem (CID 73348953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).