5-(4-aminophenoxy)-2-(oxolan-2-ylmethyl)isoindole-1,3-dione

C19H18N2O4 — CID 2924807

IUPAC5-(4-aminophenoxy)-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
SMILESNc1ccc(Oc2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)cc1
InChIInChI=1S/C19H18N2O4/c20-12-3-5-13(6-4-12)25-14-7-8-16-17(10-14)19(23)21(18(16)22)11-15-2-1-9-24-15/h3-8,10,15H,1-2,9,11,20H2
InChIKeySBDXNGGPJMILGR-UHFFFAOYSA-N
MW338.36 g/mol
LogP2.84
Rot. Bonds4

About 5-(4-aminophenoxy)-2-(oxolan-2-ylmethyl)isoindole-1,3-dione

5-(4-aminophenoxy)-2-(oxolan-2-ylmethyl)isoindole-1,3-dione (PubChem CID 2924807) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is 5-(4-aminophenoxy)-2-(oxolan-2-ylmethyl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-(4-aminophenoxy)-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
PubChem CID2924807
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Name5-(4-aminophenoxy)-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
SMILESNc1ccc(Oc2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)cc1
InChIInChI=1S/C19H18N2O4/c20-12-3-5-13(6-4-12)25-14-7-8-16-17(10-14)19(23)21(18(16)22)11-15-2-1-9-24-15/h3-8,10,15H,1-2,9,11,20H2
InChIKeySBDXNGGPJMILGR-UHFFFAOYSA-N
XLogP2.84
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

5-[1,3-dioxo-2-[[(2R)-oxolan-2-yl]methyl]isoindol-5-yl]oxy-2-[[(2S)-oxolan-2-yl]methyl]isoindole-1,3-dione
CID 1231025
5-amino-2-[[(2S)-oxolan-2-yl]methyl]isoindole-1,3-dione
CID 804347
2-chloro-N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]acetamide
CID 17362533
N-[4-[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindol-5-yl]oxyphenyl]-2,2,2-trifluoroacetamide
CID 40975457
N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]-2-iodobenzamide
CID 17362402
N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]-2-(4-methoxyphenoxy)acetamide
CID 17362493
N-[3-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]propanamide
CID 17362050
N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]-2-phenoxybutanamide
CID 17362491
N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]-2-methoxybenzamide
CID 17362416
1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxylic acid
CID 789609
N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide
CID 17362546
3-(1,3-dioxoisoindol-2-yl)-N-[3-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]propanamide
CID 17362062

Frequently Asked Questions

What is the IUPAC name of 5-(4-aminophenoxy)-2-(oxolan-2-ylmethyl)isoindole-1,3-dione?
The IUPAC name of 5-(4-aminophenoxy)-2-(oxolan-2-ylmethyl)isoindole-1,3-dione (CID 2924807) is 5-(4-aminophenoxy)-2-(oxolan-2-ylmethyl)isoindole-1,3-dione.
What is the SMILES notation for 5-(4-aminophenoxy)-2-(oxolan-2-ylmethyl)isoindole-1,3-dione?
The canonical SMILES for 5-(4-aminophenoxy)-2-(oxolan-2-ylmethyl)isoindole-1,3-dione is Nc1ccc(Oc2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)cc1.
What is the InChIKey of 5-(4-aminophenoxy)-2-(oxolan-2-ylmethyl)isoindole-1,3-dione?
The InChIKey is SBDXNGGPJMILGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4/c20-12-3-5-13(6-4-12)25-14-7-8-16-17(10-14)19(23)21(18(16)22)11-15-2-1-9-24-15/h3-8,10,15H,1-2,9,11,20H2.
What are the key properties of 5-(4-aminophenoxy)-2-(oxolan-2-ylmethyl)isoindole-1,3-dione?
5-(4-aminophenoxy)-2-(oxolan-2-ylmethyl)isoindole-1,3-dione has a molecular weight of 338.36 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-aminophenoxy)-2-(oxolan-2-ylmethyl)isoindole-1,3-dione is sourced from PubChem (CID 2924807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).