3-(1,3-benzodioxol-5-ylamino)-1,4-bis(4-methylphenyl)pyrrole-2,5-dione

C25H20N2O4 — CID 110574330

IUPAC3-(1,3-benzodioxol-5-ylamino)-1,4-bis(4-methylphenyl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(Nc3ccc4c(c3)OCO4)C(=O)N(c3ccc(C)cc3)C2=O)cc1
InChIInChI=1S/C25H20N2O4/c1-15-3-7-17(8-4-15)22-23(26-18-9-12-20-21(13-18)31-14-30-20)25(29)27(24(22)28)19-10-5-16(2)6-11-19/h3-13,26H,14H2,1-2H3
InChIKeyUJMGUQHIGDJFTD-UHFFFAOYSA-N
MW412.45 g/mol
LogP4.43
Rot. Bonds4

About 3-(1,3-benzodioxol-5-ylamino)-1,4-bis(4-methylphenyl)pyrrole-2,5-dione

3-(1,3-benzodioxol-5-ylamino)-1,4-bis(4-methylphenyl)pyrrole-2,5-dione (PubChem CID 110574330) has the molecular formula C25H20N2O4 and a molecular weight of 412.45 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylamino)-1,4-bis(4-methylphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylamino)-1,4-bis(4-methylphenyl)pyrrole-2,5-dione
PubChem CID110574330
Molecular FormulaC25H20N2O4
Molecular Weight412.45 g/mol
Exact Mass412.14
IUPAC Name3-(1,3-benzodioxol-5-ylamino)-1,4-bis(4-methylphenyl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(Nc3ccc4c(c3)OCO4)C(=O)N(c3ccc(C)cc3)C2=O)cc1
InChIInChI=1S/C25H20N2O4/c1-15-3-7-17(8-4-15)22-23(26-18-9-12-20-21(13-18)31-14-30-20)25(29)27(24(22)28)19-10-5-16(2)6-11-19/h3-13,26H,14H2,1-2H3
InChIKeyUJMGUQHIGDJFTD-UHFFFAOYSA-N
XLogP4.43
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzodioxol-5-ylamino)-4-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110564979
3-(1,3-benzodioxol-5-ylamino)-1-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110574267
3-(1,3-benzodioxol-5-ylamino)-1,4-bis(4-fluorophenyl)pyrrole-2,5-dione
CID 110544661
3-(1,3-benzodioxol-5-ylamino)-4-(3,4-dimethylphenyl)-1-(4-fluorophenyl)pyrrole-2,5-dione
CID 110549729
3-(1,3-benzodioxol-5-ylamino)-1-(4-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554981
3-(1,3-benzodioxol-5-ylamino)-4-(3,4-dimethylphenyl)-1-phenylpyrrole-2,5-dione
CID 110550191
3-(1,3-benzodioxol-5-ylamino)-1-(3-methylphenyl)-4-phenylpyrrole-2,5-dione
CID 110561275
N-[4-[4-(1,3-benzodioxol-5-ylamino)-2,5-dioxo-1-phenylpyrrol-3-yl]phenyl]acetamide
CID 110563457
3-(1,3-benzodioxol-5-ylamino)-1-(5-chloro-2-methylphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573579
3-(1,3-benzodioxol-5-ylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylpyrrole-2,5-dione
CID 110561768
3-(1,3-benzodioxol-5-ylamino)-4-(4-methoxyphenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione
CID 110558065
3-(1,3-benzodioxol-5-ylamino)-1-(3,4-difluorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110545938

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylamino)-1,4-bis(4-methylphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(1,3-benzodioxol-5-ylamino)-1,4-bis(4-methylphenyl)pyrrole-2,5-dione (CID 110574330) is 3-(1,3-benzodioxol-5-ylamino)-1,4-bis(4-methylphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylamino)-1,4-bis(4-methylphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylamino)-1,4-bis(4-methylphenyl)pyrrole-2,5-dione is Cc1ccc(C2=C(Nc3ccc4c(c3)OCO4)C(=O)N(c3ccc(C)cc3)C2=O)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylamino)-1,4-bis(4-methylphenyl)pyrrole-2,5-dione?
The InChIKey is UJMGUQHIGDJFTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O4/c1-15-3-7-17(8-4-15)22-23(26-18-9-12-20-21(13-18)31-14-30-20)25(29)27(24(22)28)19-10-5-16(2)6-11-19/h3-13,26H,14H2,1-2H3.
What are the key properties of 3-(1,3-benzodioxol-5-ylamino)-1,4-bis(4-methylphenyl)pyrrole-2,5-dione?
3-(1,3-benzodioxol-5-ylamino)-1,4-bis(4-methylphenyl)pyrrole-2,5-dione has a molecular weight of 412.45 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylamino)-1,4-bis(4-methylphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110574330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).