2-[(4-phenoxyanilino)methyl]isoindole-1,3-dione

C21H16N2O3 — CID 708373

IUPAC2-[(4-phenoxyanilino)methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CNc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C21H16N2O3/c24-20-18-8-4-5-9-19(18)21(25)23(20)14-22-15-10-12-17(13-11-15)26-16-6-2-1-3-7-16/h1-13,22H,14H2
InChIKeyMGXHLCANMKGZNB-UHFFFAOYSA-N
MW344.37 g/mol
LogP4.14
Rot. Bonds5

About 2-[(4-phenoxyanilino)methyl]isoindole-1,3-dione

2-[(4-phenoxyanilino)methyl]isoindole-1,3-dione (PubChem CID 708373) has the molecular formula C21H16N2O3 and a molecular weight of 344.37 g/mol. Its IUPAC name is 2-[(4-phenoxyanilino)methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(4-phenoxyanilino)methyl]isoindole-1,3-dione
PubChem CID708373
Molecular FormulaC21H16N2O3
Molecular Weight344.37 g/mol
Exact Mass344.12
IUPAC Name2-[(4-phenoxyanilino)methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CNc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C21H16N2O3/c24-20-18-8-4-5-9-19(18)21(25)23(20)14-22-15-10-12-17(13-11-15)26-16-6-2-1-3-7-16/h1-13,22H,14H2
InChIKeyMGXHLCANMKGZNB-UHFFFAOYSA-N
XLogP4.14
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[(1,3-dioxoisoindol-2-yl)methylamino]phenyl] pentanoate
CID 4105458
2-[2-(4-phenoxyphenyl)ethyl]isoindole-1,3-dione
CID 57228400
2-[[4-(4-nitrophenyl)anilino]methyl]isoindole-1,3-dione
CID 1373043
2-[(4-propanoylanilino)methyl]isoindole-1,3-dione
CID 134086677
2-(1,3-dioxo-5-phenoxyisoindol-2-yl)acetic acid
CID 66713203
N'-(4-phenoxyphenyl)-N-phenylethane-1,2-diamine
CID 54806748
1-[(4-methoxyanilino)methyl]indole-2,3-dione
CID 21204155
2-[(4-hexylanilino)methyl]isoindole-1,3-dione
CID 3095699
2-(4-phenoxyphenyl)isoindole-1,3-dione
CID 765459
2-[(3-chloro-4-fluoroanilino)methyl]isoindole-1,3-dione
CID 692659
(5E)-5-[(4-bromophenyl)methylidene]-3-[(4-phenoxyanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 99902153
2-(4-phenoxyanilino)ethanesulfonamide
CID 114384719

Frequently Asked Questions

What is the IUPAC name of 2-[(4-phenoxyanilino)methyl]isoindole-1,3-dione?
The IUPAC name of 2-[(4-phenoxyanilino)methyl]isoindole-1,3-dione (CID 708373) is 2-[(4-phenoxyanilino)methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(4-phenoxyanilino)methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(4-phenoxyanilino)methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CNc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 2-[(4-phenoxyanilino)methyl]isoindole-1,3-dione?
The InChIKey is MGXHLCANMKGZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O3/c24-20-18-8-4-5-9-19(18)21(25)23(20)14-22-15-10-12-17(13-11-15)26-16-6-2-1-3-7-16/h1-13,22H,14H2.
What are the key properties of 2-[(4-phenoxyanilino)methyl]isoindole-1,3-dione?
2-[(4-phenoxyanilino)methyl]isoindole-1,3-dione has a molecular weight of 344.37 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-phenoxyanilino)methyl]isoindole-1,3-dione is sourced from PubChem (CID 708373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).