3-methyl-4-(2-phenoxyphenyl)pyrrole-2,5-dione

C17H13NO3 — CID 68742063

IUPAC3-methyl-4-(2-phenoxyphenyl)pyrrole-2,5-dione
SMILESCC1=C(c2ccccc2Oc2ccccc2)C(=O)NC1=O
InChIInChI=1S/C17H13NO3/c1-11-15(17(20)18-16(11)19)13-9-5-6-10-14(13)21-12-7-3-2-4-8-12/h2-10H,1H3,(H,18,19,20)
InChIKeyZBTHRXOQYVNZJB-UHFFFAOYSA-N
MW279.30 g/mol
LogP2.91
Rot. Bonds3

About 3-methyl-4-(2-phenoxyphenyl)pyrrole-2,5-dione

3-methyl-4-(2-phenoxyphenyl)pyrrole-2,5-dione (PubChem CID 68742063) has the molecular formula C17H13NO3 and a molecular weight of 279.30 g/mol. Its IUPAC name is 3-methyl-4-(2-phenoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-methyl-4-(2-phenoxyphenyl)pyrrole-2,5-dione
PubChem CID68742063
Molecular FormulaC17H13NO3
Molecular Weight279.30 g/mol
Exact Mass279.09
IUPAC Name3-methyl-4-(2-phenoxyphenyl)pyrrole-2,5-dione
SMILESCC1=C(c2ccccc2Oc2ccccc2)C(=O)NC1=O
InChIInChI=1S/C17H13NO3/c1-11-15(17(20)18-16(11)19)13-9-5-6-10-14(13)21-12-7-3-2-4-8-12/h2-10H,1H3,(H,18,19,20)
InChIKeyZBTHRXOQYVNZJB-UHFFFAOYSA-N
XLogP2.91
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(2-phenoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-methyl-4-(2-phenoxyphenyl)pyrrole-2,5-dione (CID 68742063) is 3-methyl-4-(2-phenoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-methyl-4-(2-phenoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-methyl-4-(2-phenoxyphenyl)pyrrole-2,5-dione is CC1=C(c2ccccc2Oc2ccccc2)C(=O)NC1=O.
What is the InChIKey of 3-methyl-4-(2-phenoxyphenyl)pyrrole-2,5-dione?
The InChIKey is ZBTHRXOQYVNZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO3/c1-11-15(17(20)18-16(11)19)13-9-5-6-10-14(13)21-12-7-3-2-4-8-12/h2-10H,1H3,(H,18,19,20).
What are the key properties of 3-methyl-4-(2-phenoxyphenyl)pyrrole-2,5-dione?
3-methyl-4-(2-phenoxyphenyl)pyrrole-2,5-dione has a molecular weight of 279.30 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(2-phenoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 68742063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).