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

C25H19ClN2O4 — CID 110573579

IUPAC3-(1,3-benzodioxol-5-ylamino)-1-(5-chloro-2-methylphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(Nc3ccc4c(c3)OCO4)C(=O)N(c3cc(Cl)ccc3C)C2=O)cc1
InChIInChI=1S/C25H19ClN2O4/c1-14-3-6-16(7-4-14)22-23(27-18-9-10-20-21(12-18)32-13-31-20)25(30)28(24(22)29)19-11-17(26)8-5-15(19)2/h3-12,27H,13H2,1-2H3
InChIKeyXQATZJVXFIIGRH-UHFFFAOYSA-N
MW446.89 g/mol
LogP5.08
Rot. Bonds4

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

3-(1,3-benzodioxol-5-ylamino)-1-(5-chloro-2-methylphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione (PubChem CID 110573579) has the molecular formula C25H19ClN2O4 and a molecular weight of 446.89 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylamino)-1-(5-chloro-2-methylphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylamino)-1-(5-chloro-2-methylphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
PubChem CID110573579
Molecular FormulaC25H19ClN2O4
Molecular Weight446.89 g/mol
Exact Mass446.10
IUPAC Name3-(1,3-benzodioxol-5-ylamino)-1-(5-chloro-2-methylphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(Nc3ccc4c(c3)OCO4)C(=O)N(c3cc(Cl)ccc3C)C2=O)cc1
InChIInChI=1S/C25H19ClN2O4/c1-14-3-6-16(7-4-14)22-23(27-18-9-10-20-21(12-18)32-13-31-20)25(30)28(24(22)29)19-11-17(26)8-5-15(19)2/h3-12,27H,13H2,1-2H3
InChIKeyXQATZJVXFIIGRH-UHFFFAOYSA-N
XLogP5.08
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.89
LogP ≤ 55.08
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)-1-(2,5-dimethylphenyl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110547553
3-(1,3-benzodioxol-5-ylamino)-1,4-bis(4-methylphenyl)pyrrole-2,5-dione
CID 110574330
3-(1,3-benzodioxol-5-ylamino)-4-(3,4-dimethylphenyl)-1-(2-fluorophenyl)pyrrole-2,5-dione
CID 110549869
3-(1,3-benzodioxol-5-ylamino)-1-(3-chlorophenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110550250
3-(1,3-benzodioxol-5-ylamino)-1-(2,4-dimethylphenyl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110547951
1-(5-chloro-2-methylphenyl)-3-(4-methoxyanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593342
3-(1,3-benzodioxol-5-ylamino)-4-(4-methylphenyl)-1-(2-propoxyphenyl)pyrrole-2,5-dione
CID 110574295
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)-4-(4-chlorophenyl)-1-propan-2-ylpyrrole-2,5-dione
CID 110570322
3-(1,3-benzodioxol-5-ylamino)-4-(3,4-dimethylphenyl)-1-phenylpyrrole-2,5-dione
CID 110550191
3-(1,3-benzodioxol-5-ylamino)-1-ethyl-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572453
3-(1,3-benzodioxol-5-ylamino)-4-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110564979

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylamino)-1-(5-chloro-2-methylphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(1,3-benzodioxol-5-ylamino)-1-(5-chloro-2-methylphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione (CID 110573579) is 3-(1,3-benzodioxol-5-ylamino)-1-(5-chloro-2-methylphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylamino)-1-(5-chloro-2-methylphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylamino)-1-(5-chloro-2-methylphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione is Cc1ccc(C2=C(Nc3ccc4c(c3)OCO4)C(=O)N(c3cc(Cl)ccc3C)C2=O)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylamino)-1-(5-chloro-2-methylphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione?
The InChIKey is XQATZJVXFIIGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN2O4/c1-14-3-6-16(7-4-14)22-23(27-18-9-10-20-21(12-18)32-13-31-20)25(30)28(24(22)29)19-11-17(26)8-5-15(19)2/h3-12,27H,13H2,1-2H3.
What are the key properties of 3-(1,3-benzodioxol-5-ylamino)-1-(5-chloro-2-methylphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione?
3-(1,3-benzodioxol-5-ylamino)-1-(5-chloro-2-methylphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione has a molecular weight of 446.89 g/mol, XLogP of 5.08, 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-(5-chloro-2-methylphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110573579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).