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

C27H24N2O5 — CID 110574295

IUPAC3-(1,3-benzodioxol-5-ylamino)-4-(4-methylphenyl)-1-(2-propoxyphenyl)pyrrole-2,5-dione
SMILESCCCOc1ccccc1N1C(=O)C(Nc2ccc3c(c2)OCO3)=C(c2ccc(C)cc2)C1=O
InChIInChI=1S/C27H24N2O5/c1-3-14-32-21-7-5-4-6-20(21)29-26(30)24(18-10-8-17(2)9-11-18)25(27(29)31)28-19-12-13-22-23(15-19)34-16-33-22/h4-13,15,28H,3,14,16H2,1-2H3
InChIKeyUBXBARRKDZROHY-UHFFFAOYSA-N
MW456.50 g/mol
LogP4.91
Rot. Bonds7

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

3-(1,3-benzodioxol-5-ylamino)-4-(4-methylphenyl)-1-(2-propoxyphenyl)pyrrole-2,5-dione (PubChem CID 110574295) has the molecular formula C27H24N2O5 and a molecular weight of 456.50 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylamino)-4-(4-methylphenyl)-1-(2-propoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylamino)-4-(4-methylphenyl)-1-(2-propoxyphenyl)pyrrole-2,5-dione
PubChem CID110574295
Molecular FormulaC27H24N2O5
Molecular Weight456.50 g/mol
Exact Mass456.17
IUPAC Name3-(1,3-benzodioxol-5-ylamino)-4-(4-methylphenyl)-1-(2-propoxyphenyl)pyrrole-2,5-dione
SMILESCCCOc1ccccc1N1C(=O)C(Nc2ccc3c(c2)OCO3)=C(c2ccc(C)cc2)C1=O
InChIInChI=1S/C27H24N2O5/c1-3-14-32-21-7-5-4-6-20(21)29-26(30)24(18-10-8-17(2)9-11-18)25(27(29)31)28-19-12-13-22-23(15-19)34-16-33-22/h4-13,15,28H,3,14,16H2,1-2H3
InChIKeyUBXBARRKDZROHY-UHFFFAOYSA-N
XLogP4.91
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(1,3-benzodioxol-5-ylamino)-4-(4-methylphenyl)-1-(2-propoxyphenyl)pyrrole-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1,3-benzodioxol-5-ylamino)-4-(4-fluorophenyl)-1-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110545610
3-(3,4-dimethylanilino)-4-(4-fluorophenyl)-1-(2-propoxyphenyl)pyrrole-2,5-dione
CID 110587240
3-(1,3-benzodioxol-5-ylamino)-1-(2,4-dimethylphenyl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110547951
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-(2,5-dimethylanilino)-4-phenyl-1-(2-propoxyphenyl)pyrrole-2,5-dione
CID 110595786
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-ethyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110576729
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-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
3-(1,3-benzodioxol-5-ylamino)-1-(3-methylphenyl)-4-phenylpyrrole-2,5-dione
CID 110561275

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylamino)-4-(4-methylphenyl)-1-(2-propoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(1,3-benzodioxol-5-ylamino)-4-(4-methylphenyl)-1-(2-propoxyphenyl)pyrrole-2,5-dione (CID 110574295) is 3-(1,3-benzodioxol-5-ylamino)-4-(4-methylphenyl)-1-(2-propoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylamino)-4-(4-methylphenyl)-1-(2-propoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylamino)-4-(4-methylphenyl)-1-(2-propoxyphenyl)pyrrole-2,5-dione is CCCOc1ccccc1N1C(=O)C(Nc2ccc3c(c2)OCO3)=C(c2ccc(C)cc2)C1=O.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylamino)-4-(4-methylphenyl)-1-(2-propoxyphenyl)pyrrole-2,5-dione?
The InChIKey is UBXBARRKDZROHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O5/c1-3-14-32-21-7-5-4-6-20(21)29-26(30)24(18-10-8-17(2)9-11-18)25(27(29)31)28-19-12-13-22-23(15-19)34-16-33-22/h4-13,15,28H,3,14,16H2,1-2H3.
What are the key properties of 3-(1,3-benzodioxol-5-ylamino)-4-(4-methylphenyl)-1-(2-propoxyphenyl)pyrrole-2,5-dione?
3-(1,3-benzodioxol-5-ylamino)-4-(4-methylphenyl)-1-(2-propoxyphenyl)pyrrole-2,5-dione has a molecular weight of 456.50 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylamino)-4-(4-methylphenyl)-1-(2-propoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110574295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).