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

C21H19FO2 — CID 73353498

IUPAC[4-ethyl-3-(2-fluorophenyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]-phenylmethanone
SMILESCCC12C=CC(O1)C(C(=O)c1ccccc1)C2c1ccccc1F
InChIInChI=1S/C21H19FO2/c1-2-21-13-12-17(24-21)18(20(23)14-8-4-3-5-9-14)19(21)15-10-6-7-11-16(15)22/h3-13,17-19H,2H2,1H3
InChIKeyJDDWEQNBFYFVOJ-UHFFFAOYSA-N
MW322.38 g/mol
LogP4.53
Rot. Bonds4

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

[4-ethyl-3-(2-fluorophenyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]-phenylmethanone (PubChem CID 73353498) has the molecular formula C21H19FO2 and a molecular weight of 322.38 g/mol. Its IUPAC name is [4-ethyl-3-(2-fluorophenyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-ethyl-3-(2-fluorophenyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]-phenylmethanone
PubChem CID73353498
Molecular FormulaC21H19FO2
Molecular Weight322.38 g/mol
Exact Mass322.14
IUPAC Name[4-ethyl-3-(2-fluorophenyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]-phenylmethanone
SMILESCCC12C=CC(O1)C(C(=O)c1ccccc1)C2c1ccccc1F
InChIInChI=1S/C21H19FO2/c1-2-21-13-12-17(24-21)18(20(23)14-8-4-3-5-9-14)19(21)15-10-6-7-11-16(15)22/h3-13,17-19H,2H2,1H3
InChIKeyJDDWEQNBFYFVOJ-UHFFFAOYSA-N
XLogP4.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 54.53
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-(2-fluorophenyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]-phenylmethanone?
The IUPAC name of [4-ethyl-3-(2-fluorophenyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]-phenylmethanone (CID 73353498) is [4-ethyl-3-(2-fluorophenyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]-phenylmethanone.
What is the SMILES notation for [4-ethyl-3-(2-fluorophenyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]-phenylmethanone?
The canonical SMILES for [4-ethyl-3-(2-fluorophenyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]-phenylmethanone is CCC12C=CC(O1)C(C(=O)c1ccccc1)C2c1ccccc1F.
What is the InChIKey of [4-ethyl-3-(2-fluorophenyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]-phenylmethanone?
The InChIKey is JDDWEQNBFYFVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FO2/c1-2-21-13-12-17(24-21)18(20(23)14-8-4-3-5-9-14)19(21)15-10-6-7-11-16(15)22/h3-13,17-19H,2H2,1H3.
What are the key properties of [4-ethyl-3-(2-fluorophenyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]-phenylmethanone?
[4-ethyl-3-(2-fluorophenyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]-phenylmethanone has a molecular weight of 322.38 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-ethyl-3-(2-fluorophenyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]-phenylmethanone is sourced from PubChem (CID 73353498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).