5-[(3-aminophenyl)methoxy]-2-(isoindol-2-ylmethyl)pyran-4-one

C21H18N2O3 — CID 135152238

IUPAC5-[(3-aminophenyl)methoxy]-2-(isoindol-2-ylmethyl)pyran-4-one
SMILESNc1cccc(COc2coc(Cn3cc4ccccc4c3)cc2=O)c1
InChIInChI=1S/C21H18N2O3/c22-18-7-3-4-15(8-18)13-26-21-14-25-19(9-20(21)24)12-23-10-16-5-1-2-6-17(16)11-23/h1-11,14H,12-13,22H2
InChIKeyGVHSTBUXOGVKDT-UHFFFAOYSA-N
MW346.39 g/mol
LogP3.80
Rot. Bonds5

About 5-[(3-aminophenyl)methoxy]-2-(isoindol-2-ylmethyl)pyran-4-one

5-[(3-aminophenyl)methoxy]-2-(isoindol-2-ylmethyl)pyran-4-one (PubChem CID 135152238) has the molecular formula C21H18N2O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is 5-[(3-aminophenyl)methoxy]-2-(isoindol-2-ylmethyl)pyran-4-one.

Molecular Properties

Compound Name5-[(3-aminophenyl)methoxy]-2-(isoindol-2-ylmethyl)pyran-4-one
PubChem CID135152238
Molecular FormulaC21H18N2O3
Molecular Weight346.39 g/mol
Exact Mass346.13
IUPAC Name5-[(3-aminophenyl)methoxy]-2-(isoindol-2-ylmethyl)pyran-4-one
SMILESNc1cccc(COc2coc(Cn3cc4ccccc4c3)cc2=O)c1
InChIInChI=1S/C21H18N2O3/c22-18-7-3-4-15(8-18)13-26-21-14-25-19(9-20(21)24)12-23-10-16-5-1-2-6-17(16)11-23/h1-11,14H,12-13,22H2
InChIKeyGVHSTBUXOGVKDT-UHFFFAOYSA-N
XLogP3.80
TPSA70.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(isoindol-2-ylmethyl)-5-[(4-phenylphenyl)methoxy]pyran-4-one
CID 154989493
N-(3-hydroxy-2,2-dimethylpropyl)-4-[[6-(isoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]benzamide
CID 135152138
4-[[6-[(5-bromoisoindol-2-yl)methyl]-4-oxopyran-3-yl]oxymethyl]benzonitrile
CID 135152130
2-(aminomethyl)-5-[(3-chlorophenyl)methoxy]pyran-4-one
CID 82064016
4-[2-[6-(isoindol-2-ylmethyl)-4-oxopyran-3-yl]oxyethyl]piperidine-1-carboxylic acid
CID 154989491
2-(isoindol-2-ylmethyl)-5-[(4-methyl-1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one
CID 135152376
2-(1,3-dihydroisoindol-2-ylmethyl)-5-[(3-nitrophenyl)methoxy]pyran-4-one
CID 135152136
N,N-dimethyl-4-[[4-oxo-6-[[5-(trifluoromethyl)isoindol-2-yl]methyl]pyran-3-yl]oxymethyl]benzamide
CID 135151976
2-[(3-hydroxyphenoxy)methyl]-5-phenylmethoxypyran-4-one
CID 88544637
2-(hydroxymethyl)-5-[[3-(trifluoromethyl)phenyl]methoxy]pyran-4-one
CID 4586138
2-(1,3-dihydroisoindol-2-ylmethyl)-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one;2-(isoindol-2-ylmethyl)-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one
CID 159163372
3-[(2-iodophenoxy)methyl]aniline
CID 43479605

Frequently Asked Questions

What is the IUPAC name of 5-[(3-aminophenyl)methoxy]-2-(isoindol-2-ylmethyl)pyran-4-one?
The IUPAC name of 5-[(3-aminophenyl)methoxy]-2-(isoindol-2-ylmethyl)pyran-4-one (CID 135152238) is 5-[(3-aminophenyl)methoxy]-2-(isoindol-2-ylmethyl)pyran-4-one.
What is the SMILES notation for 5-[(3-aminophenyl)methoxy]-2-(isoindol-2-ylmethyl)pyran-4-one?
The canonical SMILES for 5-[(3-aminophenyl)methoxy]-2-(isoindol-2-ylmethyl)pyran-4-one is Nc1cccc(COc2coc(Cn3cc4ccccc4c3)cc2=O)c1.
What is the InChIKey of 5-[(3-aminophenyl)methoxy]-2-(isoindol-2-ylmethyl)pyran-4-one?
The InChIKey is GVHSTBUXOGVKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3/c22-18-7-3-4-15(8-18)13-26-21-14-25-19(9-20(21)24)12-23-10-16-5-1-2-6-17(16)11-23/h1-11,14H,12-13,22H2.
What are the key properties of 5-[(3-aminophenyl)methoxy]-2-(isoindol-2-ylmethyl)pyran-4-one?
5-[(3-aminophenyl)methoxy]-2-(isoindol-2-ylmethyl)pyran-4-one has a molecular weight of 346.39 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-aminophenyl)methoxy]-2-(isoindol-2-ylmethyl)pyran-4-one is sourced from PubChem (CID 135152238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).