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

C21H19ClO2 — CID 73353497

IUPAC[3-(2-chlorophenyl)-4-ethyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl]-phenylmethanone
SMILESCCC12C=CC(O1)C(C(=O)c1ccccc1)C2c1ccccc1Cl
InChIInChI=1S/C21H19ClO2/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
InChIKeyIVFPOLVYGMGRKB-UHFFFAOYSA-N
MW338.83 g/mol
LogP5.04
Rot. Bonds4

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

[3-(2-chlorophenyl)-4-ethyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl]-phenylmethanone (PubChem CID 73353497) has the molecular formula C21H19ClO2 and a molecular weight of 338.83 g/mol. Its IUPAC name is [3-(2-chlorophenyl)-4-ethyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[3-(2-chlorophenyl)-4-ethyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl]-phenylmethanone
PubChem CID73353497
Molecular FormulaC21H19ClO2
Molecular Weight338.83 g/mol
Exact Mass338.11
IUPAC Name[3-(2-chlorophenyl)-4-ethyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl]-phenylmethanone
SMILESCCC12C=CC(O1)C(C(=O)c1ccccc1)C2c1ccccc1Cl
InChIInChI=1S/C21H19ClO2/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
InChIKeyIVFPOLVYGMGRKB-UHFFFAOYSA-N
XLogP5.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.83
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [3-(2-chlorophenyl)-4-ethyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl]-phenylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-(2-chlorophenyl)-4-ethyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl]-phenylmethanone?
The IUPAC name of [3-(2-chlorophenyl)-4-ethyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl]-phenylmethanone (CID 73353497) is [3-(2-chlorophenyl)-4-ethyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl]-phenylmethanone.
What is the SMILES notation for [3-(2-chlorophenyl)-4-ethyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl]-phenylmethanone?
The canonical SMILES for [3-(2-chlorophenyl)-4-ethyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl]-phenylmethanone is CCC12C=CC(O1)C(C(=O)c1ccccc1)C2c1ccccc1Cl.
What is the InChIKey of [3-(2-chlorophenyl)-4-ethyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl]-phenylmethanone?
The InChIKey is IVFPOLVYGMGRKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClO2/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 [3-(2-chlorophenyl)-4-ethyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl]-phenylmethanone?
[3-(2-chlorophenyl)-4-ethyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl]-phenylmethanone has a molecular weight of 338.83 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-chlorophenyl)-4-ethyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl]-phenylmethanone is sourced from PubChem (CID 73353497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).