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

C23H24N2O6 — CID 110566021

IUPAC3-(1,3-benzodioxol-5-ylamino)-4-(2-methoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
SMILESCOc1ccccc1C1=C(Nc2ccc3c(c2)OCO3)C(=O)N(CCOC(C)C)C1=O
InChIInChI=1S/C23H24N2O6/c1-14(2)29-11-10-25-22(26)20(16-6-4-5-7-17(16)28-3)21(23(25)27)24-15-8-9-18-19(12-15)31-13-30-18/h4-9,12,14,24H,10-11,13H2,1-3H3
InChIKeyINXLAZHUZWZBOQ-UHFFFAOYSA-N
MW424.45 g/mol
LogP3.04
Rot. Bonds8

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

3-(1,3-benzodioxol-5-ylamino)-4-(2-methoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione (PubChem CID 110566021) has the molecular formula C23H24N2O6 and a molecular weight of 424.45 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylamino)-4-(2-methoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylamino)-4-(2-methoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
PubChem CID110566021
Molecular FormulaC23H24N2O6
Molecular Weight424.45 g/mol
Exact Mass424.16
IUPAC Name3-(1,3-benzodioxol-5-ylamino)-4-(2-methoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
SMILESCOc1ccccc1C1=C(Nc2ccc3c(c2)OCO3)C(=O)N(CCOC(C)C)C1=O
InChIInChI=1S/C23H24N2O6/c1-14(2)29-11-10-25-22(26)20(16-6-4-5-7-17(16)28-3)21(23(25)27)24-15-8-9-18-19(12-15)31-13-30-18/h4-9,12,14,24H,10-11,13H2,1-3H3
InChIKeyINXLAZHUZWZBOQ-UHFFFAOYSA-N
XLogP3.04
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-fluorophenyl)methyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110566210
3-(1,3-benzodioxol-5-ylamino)-4-phenyl-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110559792
3-(1,3-benzodioxol-5-ylamino)-4-(3,4-dimethylphenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110549200
3-(1,3-benzodioxol-5-ylamino)-1-(2-chlorophenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110567862
3-(1,3-benzodioxol-5-ylamino)-1-(3,5-dimethylphenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110566661
3-(1,3-benzodioxol-5-ylamino)-4-(3,4-dimethoxyphenyl)-1-propylpyrrole-2,5-dione
CID 110564123
3-(1,3-benzodioxol-5-ylamino)-4-(2,4-dichlorophenyl)-1-(2-methoxyethyl)pyrrole-2,5-dione
CID 110568269
3-(2,5-dimethylanilino)-4-(2-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110597765
3-(5-chloro-2-methylanilino)-4-(2-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110597759
3-(1,3-benzodioxol-5-ylamino)-4-(4-propan-2-yloxyphenyl)-1-propylpyrrole-2,5-dione
CID 110575182
3-[4-(dimethylamino)anilino]-4-(2-methoxyphenyl)-1-propylpyrrole-2,5-dione
CID 110597587
3-anilino-4-(2-methoxyphenyl)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110597852

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylamino)-4-(2-methoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione?
The IUPAC name of 3-(1,3-benzodioxol-5-ylamino)-4-(2-methoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione (CID 110566021) is 3-(1,3-benzodioxol-5-ylamino)-4-(2-methoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylamino)-4-(2-methoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylamino)-4-(2-methoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione is COc1ccccc1C1=C(Nc2ccc3c(c2)OCO3)C(=O)N(CCOC(C)C)C1=O.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylamino)-4-(2-methoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione?
The InChIKey is INXLAZHUZWZBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O6/c1-14(2)29-11-10-25-22(26)20(16-6-4-5-7-17(16)28-3)21(23(25)27)24-15-8-9-18-19(12-15)31-13-30-18/h4-9,12,14,24H,10-11,13H2,1-3H3.
What are the key properties of 3-(1,3-benzodioxol-5-ylamino)-4-(2-methoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione?
3-(1,3-benzodioxol-5-ylamino)-4-(2-methoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione has a molecular weight of 424.45 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylamino)-4-(2-methoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione is sourced from PubChem (CID 110566021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).