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

C24H17ClN2O5 — CID 110567862

IUPAC3-(1,3-benzodioxol-5-ylamino)-1-(2-chlorophenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
SMILESCOc1ccccc1C1=C(Nc2ccc3c(c2)OCO3)C(=O)N(c2ccccc2Cl)C1=O
InChIInChI=1S/C24H17ClN2O5/c1-30-18-9-5-2-6-15(18)21-22(26-14-10-11-19-20(12-14)32-13-31-19)24(29)27(23(21)28)17-8-4-3-7-16(17)25/h2-12,26H,13H2,1H3
InChIKeyBSAIWKPQNMAIGQ-UHFFFAOYSA-N
MW448.86 g/mol
LogP4.47
Rot. Bonds5

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

3-(1,3-benzodioxol-5-ylamino)-1-(2-chlorophenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione (PubChem CID 110567862) has the molecular formula C24H17ClN2O5 and a molecular weight of 448.86 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylamino)-1-(2-chlorophenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylamino)-1-(2-chlorophenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
PubChem CID110567862
Molecular FormulaC24H17ClN2O5
Molecular Weight448.86 g/mol
Exact Mass448.08
IUPAC Name3-(1,3-benzodioxol-5-ylamino)-1-(2-chlorophenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
SMILESCOc1ccccc1C1=C(Nc2ccc3c(c2)OCO3)C(=O)N(c2ccccc2Cl)C1=O
InChIInChI=1S/C24H17ClN2O5/c1-30-18-9-5-2-6-15(18)21-22(26-14-10-11-19-20(12-14)32-13-31-19)24(29)27(23(21)28)17-8-4-3-7-16(17)25/h2-12,26H,13H2,1H3
InChIKeyBSAIWKPQNMAIGQ-UHFFFAOYSA-N
XLogP4.47
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.86
LogP ≤ 54.47
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-(3,5-dimethylphenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110566661
1-(2-chlorophenyl)-3-(3,5-dimethoxyanilino)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110598653
3-(1,3-benzodioxol-5-ylamino)-4-(4-fluorophenyl)-1-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110545610
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-(2-methoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110566021
3-(3-chloro-4-methoxyanilino)-1-(4-chlorophenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110598315
1-(3-chloro-4-methylphenyl)-3-(3,4-dimethylanilino)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110598454
3-(3-fluoroanilino)-4-(2-methoxyphenyl)-1-(2-methylphenyl)pyrrole-2,5-dione
CID 110598565
3-(3,5-dimethoxyanilino)-4-(2-methoxyphenyl)-1-(2-methylphenyl)pyrrole-2,5-dione
CID 110598556
3-(1,3-benzodioxol-5-ylamino)-4-(4-methylphenyl)-1-(2-propoxyphenyl)pyrrole-2,5-dione
CID 110574295
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

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylamino)-1-(2-chlorophenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(1,3-benzodioxol-5-ylamino)-1-(2-chlorophenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione (CID 110567862) is 3-(1,3-benzodioxol-5-ylamino)-1-(2-chlorophenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylamino)-1-(2-chlorophenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylamino)-1-(2-chlorophenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione is COc1ccccc1C1=C(Nc2ccc3c(c2)OCO3)C(=O)N(c2ccccc2Cl)C1=O.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylamino)-1-(2-chlorophenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione?
The InChIKey is BSAIWKPQNMAIGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClN2O5/c1-30-18-9-5-2-6-15(18)21-22(26-14-10-11-19-20(12-14)32-13-31-19)24(29)27(23(21)28)17-8-4-3-7-16(17)25/h2-12,26H,13H2,1H3.
What are the key properties of 3-(1,3-benzodioxol-5-ylamino)-1-(2-chlorophenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione?
3-(1,3-benzodioxol-5-ylamino)-1-(2-chlorophenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione has a molecular weight of 448.86 g/mol, XLogP of 4.47, 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-(2-chlorophenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110567862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).