4',6'-dimethoxy-2',3'-dimethylspiro[2H-isoindole-3,1'-indene]-1-one

C20H19NO3 — CID 134955775

IUPAC4',6'-dimethoxy-2',3'-dimethylspiro[2H-isoindole-3,1'-indene]-1-one
SMILESCOc1cc(OC)c2c(c1)C1(NC(=O)c3ccccc31)C(C)=C2C
InChIInChI=1S/C20H19NO3/c1-11-12(2)20(15-8-6-5-7-14(15)19(22)21-20)16-9-13(23-3)10-17(24-4)18(11)16/h5-10H,1-4H3,(H,21,22)
InChIKeyKDNQKEGQAUDEEV-UHFFFAOYSA-N
MW321.38 g/mol
LogP3.50
Rot. Bonds2

About 4',6'-dimethoxy-2',3'-dimethylspiro[2H-isoindole-3,1'-indene]-1-one

4',6'-dimethoxy-2',3'-dimethylspiro[2H-isoindole-3,1'-indene]-1-one (PubChem CID 134955775) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is 4',6'-dimethoxy-2',3'-dimethylspiro[2H-isoindole-3,1'-indene]-1-one.

Molecular Properties

Compound Name4',6'-dimethoxy-2',3'-dimethylspiro[2H-isoindole-3,1'-indene]-1-one
PubChem CID134955775
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Name4',6'-dimethoxy-2',3'-dimethylspiro[2H-isoindole-3,1'-indene]-1-one
SMILESCOc1cc(OC)c2c(c1)C1(NC(=O)c3ccccc31)C(C)=C2C
InChIInChI=1S/C20H19NO3/c1-11-12(2)20(15-8-6-5-7-14(15)19(22)21-20)16-9-13(23-3)10-17(24-4)18(11)16/h5-10H,1-4H3,(H,21,22)
InChIKeyKDNQKEGQAUDEEV-UHFFFAOYSA-N
XLogP3.50
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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N-(3-Benzoylpentan-3-yl)-3-methoxy-2-methylbenzamide
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3-methoxy-N-[3-(4-methoxybenzoyl)pentan-3-yl]-2-methylbenzamide
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3-Methoxy-2-methyl-N-(2-methyl-1-oxo-1-phenylpropan-2-yl)benzamide
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Ndpih
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5-(3,7-dimethylocta-2,6-dienyl)-4-hydroxy-6-methoxy-2-(2-phenylethyl)-3H-isoindol-1-one
CID 76512894

Frequently Asked Questions

What is the IUPAC name of 4',6'-dimethoxy-2',3'-dimethylspiro[2H-isoindole-3,1'-indene]-1-one?
The IUPAC name of 4',6'-dimethoxy-2',3'-dimethylspiro[2H-isoindole-3,1'-indene]-1-one (CID 134955775) is 4',6'-dimethoxy-2',3'-dimethylspiro[2H-isoindole-3,1'-indene]-1-one.
What is the SMILES notation for 4',6'-dimethoxy-2',3'-dimethylspiro[2H-isoindole-3,1'-indene]-1-one?
The canonical SMILES for 4',6'-dimethoxy-2',3'-dimethylspiro[2H-isoindole-3,1'-indene]-1-one is COc1cc(OC)c2c(c1)C1(NC(=O)c3ccccc31)C(C)=C2C.
What is the InChIKey of 4',6'-dimethoxy-2',3'-dimethylspiro[2H-isoindole-3,1'-indene]-1-one?
The InChIKey is KDNQKEGQAUDEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3/c1-11-12(2)20(15-8-6-5-7-14(15)19(22)21-20)16-9-13(23-3)10-17(24-4)18(11)16/h5-10H,1-4H3,(H,21,22).
What are the key properties of 4',6'-dimethoxy-2',3'-dimethylspiro[2H-isoindole-3,1'-indene]-1-one?
4',6'-dimethoxy-2',3'-dimethylspiro[2H-isoindole-3,1'-indene]-1-one has a molecular weight of 321.38 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4',6'-dimethoxy-2',3'-dimethylspiro[2H-isoindole-3,1'-indene]-1-one is sourced from PubChem (CID 134955775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).