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

C26H22N2O5 — CID 110566661

IUPAC3-(1,3-benzodioxol-5-ylamino)-1-(3,5-dimethylphenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
SMILESCOc1ccccc1C1=C(Nc2ccc3c(c2)OCO3)C(=O)N(c2cc(C)cc(C)c2)C1=O
InChIInChI=1S/C26H22N2O5/c1-15-10-16(2)12-18(11-15)28-25(29)23(19-6-4-5-7-20(19)31-3)24(26(28)30)27-17-8-9-21-22(13-17)33-14-32-21/h4-13,27H,14H2,1-3H3
InChIKeyMTRJAZCXIMEIBL-UHFFFAOYSA-N
MW442.47 g/mol
LogP4.44
Rot. Bonds5

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

3-(1,3-benzodioxol-5-ylamino)-1-(3,5-dimethylphenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione (PubChem CID 110566661) has the molecular formula C26H22N2O5 and a molecular weight of 442.47 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylamino)-1-(3,5-dimethylphenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylamino)-1-(3,5-dimethylphenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
PubChem CID110566661
Molecular FormulaC26H22N2O5
Molecular Weight442.47 g/mol
Exact Mass442.15
IUPAC Name3-(1,3-benzodioxol-5-ylamino)-1-(3,5-dimethylphenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
SMILESCOc1ccccc1C1=C(Nc2ccc3c(c2)OCO3)C(=O)N(c2cc(C)cc(C)c2)C1=O
InChIInChI=1S/C26H22N2O5/c1-15-10-16(2)12-18(11-15)28-25(29)23(19-6-4-5-7-20(19)31-3)24(26(28)30)27-17-8-9-21-22(13-17)33-14-32-21/h4-13,27H,14H2,1-3H3
InChIKeyMTRJAZCXIMEIBL-UHFFFAOYSA-N
XLogP4.44
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 54.44
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-(2-chlorophenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110567862
1-(3,5-dimethylphenyl)-3-(3-methoxyanilino)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110598014
1-(3,5-dimethylphenyl)-3-(2-methoxyphenyl)-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione
CID 110598016
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-(2,5-dimethoxyanilino)-1-(3,5-dimethylphenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110598028
3-(1,3-benzodioxol-5-ylamino)-1-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110566210
3-(1,3-benzodioxol-5-ylamino)-1-(3-methylphenyl)-4-phenylpyrrole-2,5-dione
CID 110561275
3-(1,3-benzodioxol-5-ylamino)-4-(2-methoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110566021
3-(1,3-benzodioxol-5-ylamino)-4-(4-fluorophenyl)-1-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110545610
3-(3-fluoroanilino)-4-(2-methoxyphenyl)-1-(3-methylphenyl)pyrrole-2,5-dione
CID 110598367
3-(1,3-benzodioxol-5-ylamino)-1,4-bis(4-methylphenyl)pyrrole-2,5-dione
CID 110574330

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylamino)-1-(3,5-dimethylphenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(1,3-benzodioxol-5-ylamino)-1-(3,5-dimethylphenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione (CID 110566661) is 3-(1,3-benzodioxol-5-ylamino)-1-(3,5-dimethylphenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylamino)-1-(3,5-dimethylphenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylamino)-1-(3,5-dimethylphenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione is COc1ccccc1C1=C(Nc2ccc3c(c2)OCO3)C(=O)N(c2cc(C)cc(C)c2)C1=O.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylamino)-1-(3,5-dimethylphenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione?
The InChIKey is MTRJAZCXIMEIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O5/c1-15-10-16(2)12-18(11-15)28-25(29)23(19-6-4-5-7-20(19)31-3)24(26(28)30)27-17-8-9-21-22(13-17)33-14-32-21/h4-13,27H,14H2,1-3H3.
What are the key properties of 3-(1,3-benzodioxol-5-ylamino)-1-(3,5-dimethylphenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione?
3-(1,3-benzodioxol-5-ylamino)-1-(3,5-dimethylphenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione has a molecular weight of 442.47 g/mol, XLogP of 4.44, 5 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)-1-(3,5-dimethylphenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110566661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).