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

C23H24O — CID 67144284

IUPAC7-propan-2-ylspiro[1,4-dihydroanthracene-3,5'-bicyclo[2.2.1]hept-1-ene]-2-one
SMILESCC(C)c1ccc2cc3c(cc2c1)CC(=O)C1(CC2=CCC1C2)C3
InChIInChI=1S/C23H24O/c1-14(2)16-4-5-17-9-20-13-23(12-15-3-6-21(23)7-15)22(24)11-19(20)10-18(17)8-16/h3-5,8-10,14,21H,6-7,11-13H2,1-2H3
InChIKeyRUGBOEYKYMRRBT-UHFFFAOYSA-N
MW316.44 g/mol
LogP5.36
Rot. Bonds1

About 7-propan-2-ylspiro[1,4-dihydroanthracene-3,5'-bicyclo[2.2.1]hept-1-ene]-2-one

7-propan-2-ylspiro[1,4-dihydroanthracene-3,5'-bicyclo[2.2.1]hept-1-ene]-2-one (PubChem CID 67144284) has the molecular formula C23H24O and a molecular weight of 316.44 g/mol. Its IUPAC name is 7-propan-2-ylspiro[1,4-dihydroanthracene-3,5'-bicyclo[2.2.1]hept-1-ene]-2-one.

Molecular Properties

Compound Name7-propan-2-ylspiro[1,4-dihydroanthracene-3,5'-bicyclo[2.2.1]hept-1-ene]-2-one
PubChem CID67144284
Molecular FormulaC23H24O
Molecular Weight316.44 g/mol
Exact Mass316.18
IUPAC Name7-propan-2-ylspiro[1,4-dihydroanthracene-3,5'-bicyclo[2.2.1]hept-1-ene]-2-one
SMILESCC(C)c1ccc2cc3c(cc2c1)CC(=O)C1(CC2=CCC1C2)C3
InChIInChI=1S/C23H24O/c1-14(2)16-4-5-17-9-20-13-23(12-15-3-6-21(23)7-15)22(24)11-19(20)10-18(17)8-16/h3-5,8-10,14,21H,6-7,11-13H2,1-2H3
InChIKeyRUGBOEYKYMRRBT-UHFFFAOYSA-N
XLogP5.36
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.44
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

7-aminospiro[1,4-dihydroanthracene-3,5'-bicyclo[2.2.1]hept-1-ene]-2-one
CID 67993823
7-ethylspiro[1,4-dihydroanthracene-3,5'-bicyclo[2.2.1]hept-1-ene]-2-one
CID 67994222
6-propan-2-ylspiro[2,3-dihydro-1H-naphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]
CID 173049280
7-propan-2-ylspiro[2,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one
CID 67143896
6-aminospiro[1,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-1-ene]-2-one
CID 67993834
5-propylspiro[1,4-dihydronaphthalene-3,5'-bicyclo[2.2.1]hept-1-ene]-2-one
CID 67993316
2,9-di(propan-2-yl)pentacene
CID 153380534
2,6-di(propan-2-yl)naphthalene;ethane
CID 142320223
6-aminospiro[2,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one
CID 67993964
8-(2-methylpropyl)spiro[3,4-dihydronaphthalene-2,5'-bicyclo[2.2.1]hept-1-ene]-1-one
CID 67144251
spiro[2,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one
CID 67142770
6-cyclohexylspiro[2,3-dihydro-1H-anthracene-4,5'-bicyclo[2.2.1]hept-1-ene]
CID 173380570

Frequently Asked Questions

What is the IUPAC name of 7-propan-2-ylspiro[1,4-dihydroanthracene-3,5'-bicyclo[2.2.1]hept-1-ene]-2-one?
The IUPAC name of 7-propan-2-ylspiro[1,4-dihydroanthracene-3,5'-bicyclo[2.2.1]hept-1-ene]-2-one (CID 67144284) is 7-propan-2-ylspiro[1,4-dihydroanthracene-3,5'-bicyclo[2.2.1]hept-1-ene]-2-one.
What is the SMILES notation for 7-propan-2-ylspiro[1,4-dihydroanthracene-3,5'-bicyclo[2.2.1]hept-1-ene]-2-one?
The canonical SMILES for 7-propan-2-ylspiro[1,4-dihydroanthracene-3,5'-bicyclo[2.2.1]hept-1-ene]-2-one is CC(C)c1ccc2cc3c(cc2c1)CC(=O)C1(CC2=CCC1C2)C3.
What is the InChIKey of 7-propan-2-ylspiro[1,4-dihydroanthracene-3,5'-bicyclo[2.2.1]hept-1-ene]-2-one?
The InChIKey is RUGBOEYKYMRRBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O/c1-14(2)16-4-5-17-9-20-13-23(12-15-3-6-21(23)7-15)22(24)11-19(20)10-18(17)8-16/h3-5,8-10,14,21H,6-7,11-13H2,1-2H3.
What are the key properties of 7-propan-2-ylspiro[1,4-dihydroanthracene-3,5'-bicyclo[2.2.1]hept-1-ene]-2-one?
7-propan-2-ylspiro[1,4-dihydroanthracene-3,5'-bicyclo[2.2.1]hept-1-ene]-2-one has a molecular weight of 316.44 g/mol, XLogP of 5.36, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-propan-2-ylspiro[1,4-dihydroanthracene-3,5'-bicyclo[2.2.1]hept-1-ene]-2-one is sourced from PubChem (CID 67144284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).