anthracen-1-yl 2-(7-oxo-2-bicyclo[2.2.1]hept-5-enyl)acetate

C23H18O3 — CID 172785469

IUPACanthracen-1-yl 2-(7-oxo-2-bicyclo[2.2.1]hept-5-enyl)acetate
SMILESO=C(CC1CC2C=CC1C2=O)Oc1cccc2cc3ccccc3cc12
InChIInChI=1S/C23H18O3/c24-22(13-18-11-17-8-9-19(18)23(17)25)26-21-7-3-6-16-10-14-4-1-2-5-15(14)12-20(16)21/h1-10,12,17-19H,11,13H2
InChIKeyOVGGCCNVCODOBL-UHFFFAOYSA-N
MW342.39 g/mol
LogP4.68
Rot. Bonds3

About anthracen-1-yl 2-(7-oxo-2-bicyclo[2.2.1]hept-5-enyl)acetate

anthracen-1-yl 2-(7-oxo-2-bicyclo[2.2.1]hept-5-enyl)acetate (PubChem CID 172785469) has the molecular formula C23H18O3 and a molecular weight of 342.39 g/mol. Its IUPAC name is anthracen-1-yl 2-(7-oxo-2-bicyclo[2.2.1]hept-5-enyl)acetate.

Molecular Properties

Compound Nameanthracen-1-yl 2-(7-oxo-2-bicyclo[2.2.1]hept-5-enyl)acetate
PubChem CID172785469
Molecular FormulaC23H18O3
Molecular Weight342.39 g/mol
Exact Mass342.13
IUPAC Nameanthracen-1-yl 2-(7-oxo-2-bicyclo[2.2.1]hept-5-enyl)acetate
SMILESO=C(CC1CC2C=CC1C2=O)Oc1cccc2cc3ccccc3cc12
InChIInChI=1S/C23H18O3/c24-22(13-18-11-17-8-9-19(18)23(17)25)26-21-7-3-6-16-10-14-4-1-2-5-15(14)12-20(16)21/h1-10,12,17-19H,11,13H2
InChIKeyOVGGCCNVCODOBL-UHFFFAOYSA-N
XLogP4.68
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

naphthalen-1-yl 2-(7-oxo-2-bicyclo[2.2.1]hept-5-enyl)acetate
CID 172749706
5-(anthracen-1-yloxymethyl)bicyclo[2.2.1]hept-2-en-7-one
CID 172751699
anthracen-1-yl naphthalene-2-carboxylate
CID 151830595
anthracen-1-yl 2-formylbenzoate
CID 141425213
1-anthracen-1-ylperoxyanthracene
CID 87977353
anthracen-1-yl 4-hydroxybenzoate
CID 159973907
anthracen-1-yl formate
CID 22404669
naphthalen-1-yl 2-chloroacetate
CID 588968
dinaphthalen-1-yl dodecanedioate
CID 14512922
propan-2-yl 18-anthracen-1-yloxyoctadecanoate
CID 175141945
1-(1-phenylethoxy)anthracene
CID 87845539
1-O-methyl 4-O-naphthalen-1-yl butanedioate
CID 6611153

Frequently Asked Questions

What is the IUPAC name of anthracen-1-yl 2-(7-oxo-2-bicyclo[2.2.1]hept-5-enyl)acetate?
The IUPAC name of anthracen-1-yl 2-(7-oxo-2-bicyclo[2.2.1]hept-5-enyl)acetate (CID 172785469) is anthracen-1-yl 2-(7-oxo-2-bicyclo[2.2.1]hept-5-enyl)acetate.
What is the SMILES notation for anthracen-1-yl 2-(7-oxo-2-bicyclo[2.2.1]hept-5-enyl)acetate?
The canonical SMILES for anthracen-1-yl 2-(7-oxo-2-bicyclo[2.2.1]hept-5-enyl)acetate is O=C(CC1CC2C=CC1C2=O)Oc1cccc2cc3ccccc3cc12.
What is the InChIKey of anthracen-1-yl 2-(7-oxo-2-bicyclo[2.2.1]hept-5-enyl)acetate?
The InChIKey is OVGGCCNVCODOBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18O3/c24-22(13-18-11-17-8-9-19(18)23(17)25)26-21-7-3-6-16-10-14-4-1-2-5-15(14)12-20(16)21/h1-10,12,17-19H,11,13H2.
What are the key properties of anthracen-1-yl 2-(7-oxo-2-bicyclo[2.2.1]hept-5-enyl)acetate?
anthracen-1-yl 2-(7-oxo-2-bicyclo[2.2.1]hept-5-enyl)acetate has a molecular weight of 342.39 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for anthracen-1-yl 2-(7-oxo-2-bicyclo[2.2.1]hept-5-enyl)acetate is sourced from PubChem (CID 172785469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).