[2-(2-bicyclo[2.2.1]hept-5-enyl)anthracen-9-yl] acetate

C23H20O2 — CID 87723105

IUPAC[2-(2-bicyclo[2.2.1]hept-5-enyl)anthracen-9-yl] acetate
SMILESCC(=O)Oc1c2ccccc2cc2ccc(C3CC4C=CC3C4)cc12
InChIInChI=1S/C23H20O2/c1-14(24)25-23-20-5-3-2-4-16(20)12-18-8-9-19(13-22(18)23)21-11-15-6-7-17(21)10-15/h2-9,12-13,15,17,21H,10-11H2,1H3
InChIKeyIZBSGKXXGSINAJ-UHFFFAOYSA-N
MW328.41 g/mol
LogP5.60
Rot. Bonds2

About [2-(2-bicyclo[2.2.1]hept-5-enyl)anthracen-9-yl] acetate

[2-(2-bicyclo[2.2.1]hept-5-enyl)anthracen-9-yl] acetate (PubChem CID 87723105) has the molecular formula C23H20O2 and a molecular weight of 328.41 g/mol. Its IUPAC name is [2-(2-bicyclo[2.2.1]hept-5-enyl)anthracen-9-yl] acetate.

Molecular Properties

Compound Name[2-(2-bicyclo[2.2.1]hept-5-enyl)anthracen-9-yl] acetate
PubChem CID87723105
Molecular FormulaC23H20O2
Molecular Weight328.41 g/mol
Exact Mass328.15
IUPAC Name[2-(2-bicyclo[2.2.1]hept-5-enyl)anthracen-9-yl] acetate
SMILESCC(=O)Oc1c2ccccc2cc2ccc(C3CC4C=CC3C4)cc12
InChIInChI=1S/C23H20O2/c1-14(24)25-23-20-5-3-2-4-16(20)12-18-8-9-19(13-22(18)23)21-11-15-6-7-17(21)10-15/h2-9,12-13,15,17,21H,10-11H2,1H3
InChIKeyIZBSGKXXGSINAJ-UHFFFAOYSA-N
XLogP5.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.41
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 1-(2-bicyclo[2.2.1]hept-5-enyl)naphthalene-2-carboxylate
CID 172749695
(4-acetyloxynaphthalen-1-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 68584030
2-[4-(2-bicyclo[2.2.1]hept-5-enyl)anthracen-2-yl]acetic acid
CID 87506304
(1R,4R,5R)-5-(4-methoxyphenyl)bicyclo[2.2.1]hept-2-ene
CID 102014475
(2,3-dihydroxynaphthalen-1-yl) acetate
CID 154088408
[4-(2-bicyclo[2.2.1]hept-5-enylmethoxy)naphthalen-1-yl] acetate
CID 68584443
2-(2-bicyclo[2.2.1]hept-5-enyl)quinoline-4-carboxylic acid
CID 4165398
5-(2-bicyclo[2.2.1]hept-5-enyl)-2-benzofuran-1,3-dione
CID 54228375
methyl 1-acetyloxynaphthalene-2-carboxylate
CID 131865664
(3-iodo-2-methylnaphthalen-1-yl) acetate
CID 118556797
dimethyl 3-(2-bicyclo[2.2.1]hept-5-enyl)benzene-1,2-dicarboxylate
CID 69028868
[4-[2-(2-bicyclo[2.2.1]hept-5-enyloxy)ethoxy]naphthalen-1-yl] acetate
CID 68583631

Frequently Asked Questions

What is the IUPAC name of [2-(2-bicyclo[2.2.1]hept-5-enyl)anthracen-9-yl] acetate?
The IUPAC name of [2-(2-bicyclo[2.2.1]hept-5-enyl)anthracen-9-yl] acetate (CID 87723105) is [2-(2-bicyclo[2.2.1]hept-5-enyl)anthracen-9-yl] acetate.
What is the SMILES notation for [2-(2-bicyclo[2.2.1]hept-5-enyl)anthracen-9-yl] acetate?
The canonical SMILES for [2-(2-bicyclo[2.2.1]hept-5-enyl)anthracen-9-yl] acetate is CC(=O)Oc1c2ccccc2cc2ccc(C3CC4C=CC3C4)cc12.
What is the InChIKey of [2-(2-bicyclo[2.2.1]hept-5-enyl)anthracen-9-yl] acetate?
The InChIKey is IZBSGKXXGSINAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20O2/c1-14(24)25-23-20-5-3-2-4-16(20)12-18-8-9-19(13-22(18)23)21-11-15-6-7-17(21)10-15/h2-9,12-13,15,17,21H,10-11H2,1H3.
What are the key properties of [2-(2-bicyclo[2.2.1]hept-5-enyl)anthracen-9-yl] acetate?
[2-(2-bicyclo[2.2.1]hept-5-enyl)anthracen-9-yl] acetate has a molecular weight of 328.41 g/mol, XLogP of 5.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bicyclo[2.2.1]hept-5-enyl)anthracen-9-yl] acetate is sourced from PubChem (CID 87723105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).