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

C26H22O — CID 67993811

IUPAC7-phenylspiro[2,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-2-ene]-1-one
SMILESO=C1CCC2(CC3C=CC2C3)c2cc3ccc(-c4ccccc4)cc3cc21
InChIInChI=1S/C26H22O/c27-25-10-11-26(16-17-6-9-22(26)12-17)24-15-20-8-7-19(13-21(20)14-23(24)25)18-4-2-1-3-5-18/h1-9,13-15,17,22H,10-12,16H2
InChIKeyDYRDZVXBWILNNI-UHFFFAOYSA-N
MW350.46 g/mol
LogP6.32
Rot. Bonds1

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

7-phenylspiro[2,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-2-ene]-1-one (PubChem CID 67993811) has the molecular formula C26H22O and a molecular weight of 350.46 g/mol. Its IUPAC name is 7-phenylspiro[2,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-2-ene]-1-one.

Molecular Properties

Compound Name7-phenylspiro[2,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-2-ene]-1-one
PubChem CID67993811
Molecular FormulaC26H22O
Molecular Weight350.46 g/mol
Exact Mass350.17
IUPAC Name7-phenylspiro[2,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-2-ene]-1-one
SMILESO=C1CCC2(CC3C=CC2C3)c2cc3ccc(-c4ccccc4)cc3cc21
InChIInChI=1S/C26H22O/c27-25-10-11-26(16-17-6-9-22(26)12-17)24-15-20-8-7-19(13-21(20)14-23(24)25)18-4-2-1-3-5-18/h1-9,13-15,17,22H,10-12,16H2
InChIKeyDYRDZVXBWILNNI-UHFFFAOYSA-N
XLogP6.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.46
LogP ≤ 56.32
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 7-phenylspiro[2,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-2-ene]-1-one?
The IUPAC name of 7-phenylspiro[2,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-2-ene]-1-one (CID 67993811) is 7-phenylspiro[2,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-2-ene]-1-one.
What is the SMILES notation for 7-phenylspiro[2,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-2-ene]-1-one?
The canonical SMILES for 7-phenylspiro[2,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-2-ene]-1-one is O=C1CCC2(CC3C=CC2C3)c2cc3ccc(-c4ccccc4)cc3cc21.
What is the InChIKey of 7-phenylspiro[2,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-2-ene]-1-one?
The InChIKey is DYRDZVXBWILNNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22O/c27-25-10-11-26(16-17-6-9-22(26)12-17)24-15-20-8-7-19(13-21(20)14-23(24)25)18-4-2-1-3-5-18/h1-9,13-15,17,22H,10-12,16H2.
What are the key properties of 7-phenylspiro[2,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-2-ene]-1-one?
7-phenylspiro[2,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-2-ene]-1-one has a molecular weight of 350.46 g/mol, XLogP of 6.32, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-phenylspiro[2,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-2-ene]-1-one is sourced from PubChem (CID 67993811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).