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

C27H24N2O5 — CID 110558065

IUPAC3-(1,3-benzodioxol-5-ylamino)-4-(4-methoxyphenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione
SMILESCOc1ccc(C2=C(Nc3ccc4c(c3)OCO4)C(=O)N(c3ccc(C(C)C)cc3)C2=O)cc1
InChIInChI=1S/C27H24N2O5/c1-16(2)17-4-9-20(10-5-17)29-26(30)24(18-6-11-21(32-3)12-7-18)25(27(29)31)28-19-8-13-22-23(14-19)34-15-33-22/h4-14,16,28H,15H2,1-3H3
InChIKeyFPHXREWEOQKZRW-UHFFFAOYSA-N
MW456.50 g/mol
LogP4.94
Rot. Bonds6

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

3-(1,3-benzodioxol-5-ylamino)-4-(4-methoxyphenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione (PubChem CID 110558065) 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-methoxyphenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylamino)-4-(4-methoxyphenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione
PubChem CID110558065
Molecular FormulaC27H24N2O5
Molecular Weight456.50 g/mol
Exact Mass456.17
IUPAC Name3-(1,3-benzodioxol-5-ylamino)-4-(4-methoxyphenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione
SMILESCOc1ccc(C2=C(Nc3ccc4c(c3)OCO4)C(=O)N(c3ccc(C(C)C)cc3)C2=O)cc1
InChIInChI=1S/C27H24N2O5/c1-16(2)17-4-9-20(10-5-17)29-26(30)24(18-6-11-21(32-3)12-7-18)25(27(29)31)28-19-8-13-22-23(14-19)34-15-33-22/h4-14,16,28H,15H2,1-3H3
InChIKeyFPHXREWEOQKZRW-UHFFFAOYSA-N
XLogP4.94
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 ≤ 54.94
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-(4-methoxyanilino)-4-(4-methoxyphenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione
CID 110593744
3-(1,3-benzodioxol-5-ylamino)-1-(3,4-difluorophenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110558184
3-(1,3-benzodioxol-5-ylamino)-1,4-bis(4-methylphenyl)pyrrole-2,5-dione
CID 110574330
3-(4-fluorophenyl)-4-(4-methoxyanilino)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione
CID 110587403
3-(1,3-benzodioxol-5-ylamino)-1-(3-ethoxyphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110555693
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-(1,3-benzodioxol-5-ylamino)-1,4-bis(4-fluorophenyl)pyrrole-2,5-dione
CID 110544661
3-(4-ethoxyphenyl)-4-(4-methoxyanilino)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione
CID 110588392
3-(1,3-benzodioxol-5-ylamino)-1-(4-ethoxyphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110545000
3-(4-fluorophenyl)-4-(3-methoxyanilino)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione
CID 110587392
3-(1,3-benzodioxol-5-ylamino)-4-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110550035

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylamino)-4-(4-methoxyphenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(1,3-benzodioxol-5-ylamino)-4-(4-methoxyphenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione (CID 110558065) is 3-(1,3-benzodioxol-5-ylamino)-4-(4-methoxyphenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylamino)-4-(4-methoxyphenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylamino)-4-(4-methoxyphenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione is COc1ccc(C2=C(Nc3ccc4c(c3)OCO4)C(=O)N(c3ccc(C(C)C)cc3)C2=O)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylamino)-4-(4-methoxyphenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione?
The InChIKey is FPHXREWEOQKZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O5/c1-16(2)17-4-9-20(10-5-17)29-26(30)24(18-6-11-21(32-3)12-7-18)25(27(29)31)28-19-8-13-22-23(14-19)34-15-33-22/h4-14,16,28H,15H2,1-3H3.
What are the key properties of 3-(1,3-benzodioxol-5-ylamino)-4-(4-methoxyphenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione?
3-(1,3-benzodioxol-5-ylamino)-4-(4-methoxyphenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione has a molecular weight of 456.50 g/mol, XLogP of 4.94, 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-(4-methoxyphenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110558065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).