2-bicyclo[2.2.1]hept-2-enyl anthracene-1-carboxylate

C22H18O2 — CID 87733595

IUPAC2-bicyclo[2.2.1]hept-2-enyl anthracene-1-carboxylate
SMILESO=C(OC1=CC2CCC1C2)c1cccc2cc3ccccc3cc12
InChIInChI=1S/C22H18O2/c23-22(24-21-11-14-8-9-18(21)10-14)19-7-3-6-17-12-15-4-1-2-5-16(15)13-20(17)19/h1-7,11-14,18H,8-10H2
InChIKeyBHQZABYTDFJEJF-UHFFFAOYSA-N
MW314.38 g/mol
LogP5.46
Rot. Bonds2

About 2-bicyclo[2.2.1]hept-2-enyl anthracene-1-carboxylate

2-bicyclo[2.2.1]hept-2-enyl anthracene-1-carboxylate (PubChem CID 87733595) has the molecular formula C22H18O2 and a molecular weight of 314.38 g/mol. Its IUPAC name is 2-bicyclo[2.2.1]hept-2-enyl anthracene-1-carboxylate.

Molecular Properties

Compound Name2-bicyclo[2.2.1]hept-2-enyl anthracene-1-carboxylate
PubChem CID87733595
Molecular FormulaC22H18O2
Molecular Weight314.38 g/mol
Exact Mass314.13
IUPAC Name2-bicyclo[2.2.1]hept-2-enyl anthracene-1-carboxylate
SMILESO=C(OC1=CC2CCC1C2)c1cccc2cc3ccccc3cc12
InChIInChI=1S/C22H18O2/c23-22(24-21-11-14-8-9-18(21)10-14)19-7-3-6-17-12-15-4-1-2-5-16(15)13-20(17)19/h1-7,11-14,18H,8-10H2
InChIKeyBHQZABYTDFJEJF-UHFFFAOYSA-N
XLogP5.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.38
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 2-bicyclo[2.2.1]hept-2-enyl anthracene-1-carboxylate 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 2-bicyclo[2.2.1]hept-2-enyl anthracene-1-carboxylate?
The IUPAC name of 2-bicyclo[2.2.1]hept-2-enyl anthracene-1-carboxylate (CID 87733595) is 2-bicyclo[2.2.1]hept-2-enyl anthracene-1-carboxylate.
What is the SMILES notation for 2-bicyclo[2.2.1]hept-2-enyl anthracene-1-carboxylate?
The canonical SMILES for 2-bicyclo[2.2.1]hept-2-enyl anthracene-1-carboxylate is O=C(OC1=CC2CCC1C2)c1cccc2cc3ccccc3cc12.
What is the InChIKey of 2-bicyclo[2.2.1]hept-2-enyl anthracene-1-carboxylate?
The InChIKey is BHQZABYTDFJEJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O2/c23-22(24-21-11-14-8-9-18(21)10-14)19-7-3-6-17-12-15-4-1-2-5-16(15)13-20(17)19/h1-7,11-14,18H,8-10H2.
What are the key properties of 2-bicyclo[2.2.1]hept-2-enyl anthracene-1-carboxylate?
2-bicyclo[2.2.1]hept-2-enyl anthracene-1-carboxylate has a molecular weight of 314.38 g/mol, XLogP of 5.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bicyclo[2.2.1]hept-2-enyl anthracene-1-carboxylate is sourced from PubChem (CID 87733595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).