5-ethylspiro[1,4-dihydroanthracene-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one

C22H22O — CID 67993661

IUPAC5-ethylspiro[1,4-dihydroanthracene-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one
SMILESCCc1cccc2cc3c(cc12)CC1(CC2C=CC1C2)C(=O)C3
InChIInChI=1S/C22H22O/c1-2-15-4-3-5-16-9-17-11-21(23)22(13-18(17)10-20(15)16)12-14-6-7-19(22)8-14/h3-7,9-10,14,19H,2,8,11-13H2,1H3
InChIKeyXODWXDASPHZVGV-UHFFFAOYSA-N
MW302.42 g/mol
LogP4.65
Rot. Bonds1

About 5-ethylspiro[1,4-dihydroanthracene-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one

5-ethylspiro[1,4-dihydroanthracene-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one (PubChem CID 67993661) has the molecular formula C22H22O and a molecular weight of 302.42 g/mol. Its IUPAC name is 5-ethylspiro[1,4-dihydroanthracene-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one.

Molecular Properties

Compound Name5-ethylspiro[1,4-dihydroanthracene-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one
PubChem CID67993661
Molecular FormulaC22H22O
Molecular Weight302.42 g/mol
Exact Mass302.17
IUPAC Name5-ethylspiro[1,4-dihydroanthracene-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one
SMILESCCc1cccc2cc3c(cc12)CC1(CC2C=CC1C2)C(=O)C3
InChIInChI=1S/C22H22O/c1-2-15-4-3-5-16-9-17-11-21(23)22(13-18(17)10-20(15)16)12-14-6-7-19(22)8-14/h3-7,9-10,14,19H,2,8,11-13H2,1H3
InChIKeyXODWXDASPHZVGV-UHFFFAOYSA-N
XLogP4.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 5-ethylspiro[1,4-dihydroanthracene-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one?
The IUPAC name of 5-ethylspiro[1,4-dihydroanthracene-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one (CID 67993661) is 5-ethylspiro[1,4-dihydroanthracene-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one.
What is the SMILES notation for 5-ethylspiro[1,4-dihydroanthracene-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one?
The canonical SMILES for 5-ethylspiro[1,4-dihydroanthracene-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one is CCc1cccc2cc3c(cc12)CC1(CC2C=CC1C2)C(=O)C3.
What is the InChIKey of 5-ethylspiro[1,4-dihydroanthracene-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one?
The InChIKey is XODWXDASPHZVGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O/c1-2-15-4-3-5-16-9-17-11-21(23)22(13-18(17)10-20(15)16)12-14-6-7-19(22)8-14/h3-7,9-10,14,19H,2,8,11-13H2,1H3.
What are the key properties of 5-ethylspiro[1,4-dihydroanthracene-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one?
5-ethylspiro[1,4-dihydroanthracene-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one has a molecular weight of 302.42 g/mol, XLogP of 4.65, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylspiro[1,4-dihydroanthracene-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one is sourced from PubChem (CID 67993661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).