3-(1,3-benzodioxol-5-ylamino)-1-(3-methylphenyl)-4-phenylpyrrole-2,5-dione

C24H18N2O4 — CID 110561275

IUPAC3-(1,3-benzodioxol-5-ylamino)-1-(3-methylphenyl)-4-phenylpyrrole-2,5-dione
SMILESCc1cccc(N2C(=O)C(Nc3ccc4c(c3)OCO4)=C(c3ccccc3)C2=O)c1
InChIInChI=1S/C24H18N2O4/c1-15-6-5-9-18(12-15)26-23(27)21(16-7-3-2-4-8-16)22(24(26)28)25-17-10-11-19-20(13-17)30-14-29-19/h2-13,25H,14H2,1H3
InChIKeyOVUMNAVLZAXGHK-UHFFFAOYSA-N
MW398.42 g/mol
LogP4.12
Rot. Bonds4

About 3-(1,3-benzodioxol-5-ylamino)-1-(3-methylphenyl)-4-phenylpyrrole-2,5-dione

3-(1,3-benzodioxol-5-ylamino)-1-(3-methylphenyl)-4-phenylpyrrole-2,5-dione (PubChem CID 110561275) has the molecular formula C24H18N2O4 and a molecular weight of 398.42 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylamino)-1-(3-methylphenyl)-4-phenylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylamino)-1-(3-methylphenyl)-4-phenylpyrrole-2,5-dione
PubChem CID110561275
Molecular FormulaC24H18N2O4
Molecular Weight398.42 g/mol
Exact Mass398.13
IUPAC Name3-(1,3-benzodioxol-5-ylamino)-1-(3-methylphenyl)-4-phenylpyrrole-2,5-dione
SMILESCc1cccc(N2C(=O)C(Nc3ccc4c(c3)OCO4)=C(c3ccccc3)C2=O)c1
InChIInChI=1S/C24H18N2O4/c1-15-6-5-9-18(12-15)26-23(27)21(16-7-3-2-4-8-16)22(24(26)28)25-17-10-11-19-20(13-17)30-14-29-19/h2-13,25H,14H2,1H3
InChIKeyOVUMNAVLZAXGHK-UHFFFAOYSA-N
XLogP4.12
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-fluorophenyl)-4-phenylpyrrole-2,5-dione
CID 110560384
3-(1,3-benzodioxol-5-ylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylpyrrole-2,5-dione
CID 110561768
3-(1,3-benzodioxol-5-ylamino)-1,4-bis(4-methylphenyl)pyrrole-2,5-dione
CID 110574330
3-(1,3-benzodioxol-5-ylamino)-4-(3,4-dimethylphenyl)-1-phenylpyrrole-2,5-dione
CID 110550191
N-[4-[4-(1,3-benzodioxol-5-ylamino)-2,5-dioxo-1-phenylpyrrol-3-yl]phenyl]acetamide
CID 110563457
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)-1-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110574267
1-(3-methylphenyl)-3-phenyl-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione
CID 110595609
3-(1,3-benzodioxol-5-ylamino)-1-(3-ethoxyphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110555693
3-(1,3-benzodioxol-5-ylamino)-1,4-bis(4-fluorophenyl)pyrrole-2,5-dione
CID 110544661
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-(4-methylphenyl)pyrrole-2,5-dione
CID 110564979

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylamino)-1-(3-methylphenyl)-4-phenylpyrrole-2,5-dione?
The IUPAC name of 3-(1,3-benzodioxol-5-ylamino)-1-(3-methylphenyl)-4-phenylpyrrole-2,5-dione (CID 110561275) is 3-(1,3-benzodioxol-5-ylamino)-1-(3-methylphenyl)-4-phenylpyrrole-2,5-dione.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylamino)-1-(3-methylphenyl)-4-phenylpyrrole-2,5-dione?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylamino)-1-(3-methylphenyl)-4-phenylpyrrole-2,5-dione is Cc1cccc(N2C(=O)C(Nc3ccc4c(c3)OCO4)=C(c3ccccc3)C2=O)c1.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylamino)-1-(3-methylphenyl)-4-phenylpyrrole-2,5-dione?
The InChIKey is OVUMNAVLZAXGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O4/c1-15-6-5-9-18(12-15)26-23(27)21(16-7-3-2-4-8-16)22(24(26)28)25-17-10-11-19-20(13-17)30-14-29-19/h2-13,25H,14H2,1H3.
What are the key properties of 3-(1,3-benzodioxol-5-ylamino)-1-(3-methylphenyl)-4-phenylpyrrole-2,5-dione?
3-(1,3-benzodioxol-5-ylamino)-1-(3-methylphenyl)-4-phenylpyrrole-2,5-dione has a molecular weight of 398.42 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylamino)-1-(3-methylphenyl)-4-phenylpyrrole-2,5-dione is sourced from PubChem (CID 110561275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).