1,1-diacetyl-3-phenylspiro[cyclopropane-2,2'-indene]-1',3'-dione

C21H16O4 — CID 56594318

IUPAC1,1-diacetyl-3-phenylspiro[cyclopropane-2,2'-indene]-1',3'-dione
SMILESCC(=O)C1(C(C)=O)C(c2ccccc2)C12C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H16O4/c1-12(22)20(13(2)23)17(14-8-4-3-5-9-14)21(20)18(24)15-10-6-7-11-16(15)19(21)25/h3-11,17H,1-2H3
InChIKeyXYTQSJIROPWUTA-UHFFFAOYSA-N
MW332.36 g/mol
LogP3.01
Rot. Bonds3

About 1,1-diacetyl-3-phenylspiro[cyclopropane-2,2'-indene]-1',3'-dione

1,1-diacetyl-3-phenylspiro[cyclopropane-2,2'-indene]-1',3'-dione (PubChem CID 56594318) has the molecular formula C21H16O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is 1,1-diacetyl-3-phenylspiro[cyclopropane-2,2'-indene]-1',3'-dione.

Molecular Properties

Compound Name1,1-diacetyl-3-phenylspiro[cyclopropane-2,2'-indene]-1',3'-dione
PubChem CID56594318
Molecular FormulaC21H16O4
Molecular Weight332.36 g/mol
Exact Mass332.10
IUPAC Name1,1-diacetyl-3-phenylspiro[cyclopropane-2,2'-indene]-1',3'-dione
SMILESCC(=O)C1(C(C)=O)C(c2ccccc2)C12C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H16O4/c1-12(22)20(13(2)23)17(14-8-4-3-5-9-14)21(20)18(24)15-10-6-7-11-16(15)19(21)25/h3-11,17H,1-2H3
InChIKeyXYTQSJIROPWUTA-UHFFFAOYSA-N
XLogP3.01
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dimethyl 3-(4-tert-butylphenyl)-1',3'-dioxospiro[cyclopropane-2,2'-indene]-1,1-dicarboxylate
CID 56594319
dimethyl (3S)-3-(2-methylphenyl)-1',3'-dioxospiro[cyclopropane-2,2'-indene]-1,1-dicarboxylate
CID 56594439
dimethyl (3S)-3-(2-chlorophenyl)-1',3'-dioxospiro[cyclopropane-2,2'-indene]-1,1-dicarboxylate
CID 56594577
dimethyl (3'S,4'S,5'S)-1,3-dioxo-5'-phenylspiro[indene-2,2'-oxolane]-3',4'-dicarboxylate
CID 102073502
(2-chloro-1,3-dioxoinden-2-yl) acetate
CID 12675777
2,2-diacetyl-1-benzothiophen-3-one
CID 102166292
methyl 2-(2-amino-1,3-dioxoinden-2-yl)-3-oxobutanoate
CID 67378088
ethyl (E)-3-hydroxy-2-(2-hydroxy-1,3-dioxoinden-2-yl)but-2-enoate;hydrate
CID 54686334
biphenylene;propan-2-one
CID 174440223
3'-phenylspiro[indene-2,2'-oxirane]-1,3-dione
CID 3142214
1-(2-acetyl-3-phenyloxiran-2-yl)ethanone
CID 75183920
2-(2,2-dimethyl-3-phenylaziridin-1-yl)isoindole-1,3-dione
CID 13275802

Frequently Asked Questions

What is the IUPAC name of 1,1-diacetyl-3-phenylspiro[cyclopropane-2,2'-indene]-1',3'-dione?
The IUPAC name of 1,1-diacetyl-3-phenylspiro[cyclopropane-2,2'-indene]-1',3'-dione (CID 56594318) is 1,1-diacetyl-3-phenylspiro[cyclopropane-2,2'-indene]-1',3'-dione.
What is the SMILES notation for 1,1-diacetyl-3-phenylspiro[cyclopropane-2,2'-indene]-1',3'-dione?
The canonical SMILES for 1,1-diacetyl-3-phenylspiro[cyclopropane-2,2'-indene]-1',3'-dione is CC(=O)C1(C(C)=O)C(c2ccccc2)C12C(=O)c1ccccc1C2=O.
What is the InChIKey of 1,1-diacetyl-3-phenylspiro[cyclopropane-2,2'-indene]-1',3'-dione?
The InChIKey is XYTQSJIROPWUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O4/c1-12(22)20(13(2)23)17(14-8-4-3-5-9-14)21(20)18(24)15-10-6-7-11-16(15)19(21)25/h3-11,17H,1-2H3.
What are the key properties of 1,1-diacetyl-3-phenylspiro[cyclopropane-2,2'-indene]-1',3'-dione?
1,1-diacetyl-3-phenylspiro[cyclopropane-2,2'-indene]-1',3'-dione has a molecular weight of 332.36 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diacetyl-3-phenylspiro[cyclopropane-2,2'-indene]-1',3'-dione is sourced from PubChem (CID 56594318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).