3-(1,3-benzodioxol-5-ylamino)-4-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)pyrrole-2,5-dione

C27H24N2O5 — CID 110550035

IUPAC3-(1,3-benzodioxol-5-ylamino)-4-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)pyrrole-2,5-dione
SMILESCCOc1ccc(N2C(=O)C(Nc3ccc4c(c3)OCO4)=C(c3ccc(C)c(C)c3)C2=O)cc1
InChIInChI=1S/C27H24N2O5/c1-4-32-21-10-8-20(9-11-21)29-26(30)24(18-6-5-16(2)17(3)13-18)25(27(29)31)28-19-7-12-22-23(14-19)34-15-33-22/h5-14,28H,4,15H2,1-3H3
InChIKeySKYTWRDORGBVCG-UHFFFAOYSA-N
MW456.50 g/mol
LogP4.83
Rot. Bonds6

About 3-(1,3-benzodioxol-5-ylamino)-4-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)pyrrole-2,5-dione

3-(1,3-benzodioxol-5-ylamino)-4-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)pyrrole-2,5-dione (PubChem CID 110550035) 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-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylamino)-4-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)pyrrole-2,5-dione
PubChem CID110550035
Molecular FormulaC27H24N2O5
Molecular Weight456.50 g/mol
Exact Mass456.17
IUPAC Name3-(1,3-benzodioxol-5-ylamino)-4-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)pyrrole-2,5-dione
SMILESCCOc1ccc(N2C(=O)C(Nc3ccc4c(c3)OCO4)=C(c3ccc(C)c(C)c3)C2=O)cc1
InChIInChI=1S/C27H24N2O5/c1-4-32-21-10-8-20(9-11-21)29-26(30)24(18-6-5-16(2)17(3)13-18)25(27(29)31)28-19-7-12-22-23(14-19)34-15-33-22/h5-14,28H,4,15H2,1-3H3
InChIKeySKYTWRDORGBVCG-UHFFFAOYSA-N
XLogP4.83
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzodioxol-5-ylamino)-1-(4-ethoxyphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110545000
3-(3,4-dimethylphenyl)-4-(4-ethoxyanilino)-1-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110589463
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)-4-(3,4-dimethylphenyl)-1-phenylpyrrole-2,5-dione
CID 110550191
3-(1,3-benzodioxol-5-ylamino)-1-(2,5-dimethylphenyl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110547553
3-(3,4-dimethylanilino)-4-(4-ethoxyphenyl)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110588349
3-(1,3-benzodioxol-5-ylamino)-1-(2,4-dimethylphenyl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110547951
3-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)-4-(3-fluoroanilino)pyrrole-2,5-dione
CID 110589456
3-(1,3-benzodioxol-5-ylamino)-1,4-bis(4-methylphenyl)pyrrole-2,5-dione
CID 110574330
3-(1,3-benzodioxol-5-ylamino)-1-(3-ethoxyphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110555693
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)-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)-4-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(1,3-benzodioxol-5-ylamino)-4-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)pyrrole-2,5-dione (CID 110550035) is 3-(1,3-benzodioxol-5-ylamino)-4-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylamino)-4-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylamino)-4-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)pyrrole-2,5-dione is CCOc1ccc(N2C(=O)C(Nc3ccc4c(c3)OCO4)=C(c3ccc(C)c(C)c3)C2=O)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylamino)-4-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)pyrrole-2,5-dione?
The InChIKey is SKYTWRDORGBVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O5/c1-4-32-21-10-8-20(9-11-21)29-26(30)24(18-6-5-16(2)17(3)13-18)25(27(29)31)28-19-7-12-22-23(14-19)34-15-33-22/h5-14,28H,4,15H2,1-3H3.
What are the key properties of 3-(1,3-benzodioxol-5-ylamino)-4-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)pyrrole-2,5-dione?
3-(1,3-benzodioxol-5-ylamino)-4-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)pyrrole-2,5-dione has a molecular weight of 456.50 g/mol, XLogP of 4.83, 6 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-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110550035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).