2-(4-methylphenyl)-3aH-[1]benzofuro[3,2-d]isoindole-1,3-dione

C21H15NO3 — CID 19808780

IUPAC2-(4-methylphenyl)-3aH-[1]benzofuro[3,2-d]isoindole-1,3-dione
SMILESCc1ccc(N2C(=O)C3C=CC=C4Oc5ccccc5C43C2=O)cc1
InChIInChI=1S/C21H15NO3/c1-13-9-11-14(12-10-13)22-19(23)16-6-4-8-18-21(16,20(22)24)15-5-2-3-7-17(15)25-18/h2-12,16H,1H3
InChIKeyRYIMAUJQYGHYRS-UHFFFAOYSA-N
MW329.36 g/mol
LogP3.27
Rot. Bonds1

About 2-(4-methylphenyl)-3aH-[1]benzofuro[3,2-d]isoindole-1,3-dione

2-(4-methylphenyl)-3aH-[1]benzofuro[3,2-d]isoindole-1,3-dione (PubChem CID 19808780) has the molecular formula C21H15NO3 and a molecular weight of 329.36 g/mol. Its IUPAC name is 2-(4-methylphenyl)-3aH-[1]benzofuro[3,2-d]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(4-methylphenyl)-3aH-[1]benzofuro[3,2-d]isoindole-1,3-dione
PubChem CID19808780
Molecular FormulaC21H15NO3
Molecular Weight329.36 g/mol
Exact Mass329.11
IUPAC Name2-(4-methylphenyl)-3aH-[1]benzofuro[3,2-d]isoindole-1,3-dione
SMILESCc1ccc(N2C(=O)C3C=CC=C4Oc5ccccc5C43C2=O)cc1
InChIInChI=1S/C21H15NO3/c1-13-9-11-14(12-10-13)22-19(23)16-6-4-8-18-21(16,20(22)24)15-5-2-3-7-17(15)25-18/h2-12,16H,1H3
InChIKeyRYIMAUJQYGHYRS-UHFFFAOYSA-N
XLogP3.27
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(4-methylphenyl)-3aH-[1]benzofuro[3,2-d]isoindole-1,3-dione with MolForge

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Related Compounds

(1R)-9b-methyl-1-phenyl-1H-dibenzofuran
CID 139470310
7-chloro-2,7a-diphenyl-3aH-isoindole-1,3-dione
CID 141194307
(1S,10S,11S)-11-methyl-13-(4-methylphenyl)-3-oxa-13-azatetracyclo[8.4.0.01,11.04,9]tetradeca-4,6,8-triene-2,12,14-trione
CID 11551711
(1R,5R)-3-(4-methylphenyl)-1,6,6-triphenyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 98114210
(1S,4aS,10bS)-1-ethyl-3-(4-methylphenyl)-4a,10b-dihydro-1H-chromeno[3,4-c]pyridine-2,4,5-trione
CID 11870161
(1R,4aS,10bS)-1-ethyl-3-(4-methylphenyl)-4a,10b-dihydro-1H-chromeno[3,4-c]pyridine-2,4,5-trione
CID 11865340
3,4-bis(diphenylphosphoryl)-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 170695122
methyl (3S,4R)-5,5-dimethyl-1-(4-methylphenyl)-2,6-dioxo-4-phenylpiperidine-3-carboxylate
CID 2003412
1,5-dimethyl-3-(4-methylphenyl)-6-oxa-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 117061263
10-(4-methylphenyl)-3,7-diphenylphenoxazine
CID 58556205
(3aR,4R,7R,7aR)-2-(4-methylphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 99724475
2-[4-[(4-methylphenyl)diazenyl]phenyl]isoindole-1,3-dione
CID 4677085

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-3aH-[1]benzofuro[3,2-d]isoindole-1,3-dione?
The IUPAC name of 2-(4-methylphenyl)-3aH-[1]benzofuro[3,2-d]isoindole-1,3-dione (CID 19808780) is 2-(4-methylphenyl)-3aH-[1]benzofuro[3,2-d]isoindole-1,3-dione.
What is the SMILES notation for 2-(4-methylphenyl)-3aH-[1]benzofuro[3,2-d]isoindole-1,3-dione?
The canonical SMILES for 2-(4-methylphenyl)-3aH-[1]benzofuro[3,2-d]isoindole-1,3-dione is Cc1ccc(N2C(=O)C3C=CC=C4Oc5ccccc5C43C2=O)cc1.
What is the InChIKey of 2-(4-methylphenyl)-3aH-[1]benzofuro[3,2-d]isoindole-1,3-dione?
The InChIKey is RYIMAUJQYGHYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO3/c1-13-9-11-14(12-10-13)22-19(23)16-6-4-8-18-21(16,20(22)24)15-5-2-3-7-17(15)25-18/h2-12,16H,1H3.
What are the key properties of 2-(4-methylphenyl)-3aH-[1]benzofuro[3,2-d]isoindole-1,3-dione?
2-(4-methylphenyl)-3aH-[1]benzofuro[3,2-d]isoindole-1,3-dione has a molecular weight of 329.36 g/mol, XLogP of 3.27, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-3aH-[1]benzofuro[3,2-d]isoindole-1,3-dione is sourced from PubChem (CID 19808780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).