3-(1,3-benzodioxol-5-ylamino)-4-(4-chlorophenyl)-1-propan-2-ylpyrrole-2,5-dione

C20H17ClN2O4 — CID 110570322

IUPAC3-(1,3-benzodioxol-5-ylamino)-4-(4-chlorophenyl)-1-propan-2-ylpyrrole-2,5-dione
SMILESCC(C)N1C(=O)C(Nc2ccc3c(c2)OCO3)=C(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C20H17ClN2O4/c1-11(2)23-19(24)17(12-3-5-13(21)6-4-12)18(20(23)25)22-14-7-8-15-16(9-14)27-10-26-15/h3-9,11,22H,10H2,1-2H3
InChIKeyWGLCRMBPUYJUEU-UHFFFAOYSA-N
MW384.82 g/mol
LogP3.67
Rot. Bonds4

About 3-(1,3-benzodioxol-5-ylamino)-4-(4-chlorophenyl)-1-propan-2-ylpyrrole-2,5-dione

3-(1,3-benzodioxol-5-ylamino)-4-(4-chlorophenyl)-1-propan-2-ylpyrrole-2,5-dione (PubChem CID 110570322) has the molecular formula C20H17ClN2O4 and a molecular weight of 384.82 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylamino)-4-(4-chlorophenyl)-1-propan-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylamino)-4-(4-chlorophenyl)-1-propan-2-ylpyrrole-2,5-dione
PubChem CID110570322
Molecular FormulaC20H17ClN2O4
Molecular Weight384.82 g/mol
Exact Mass384.09
IUPAC Name3-(1,3-benzodioxol-5-ylamino)-4-(4-chlorophenyl)-1-propan-2-ylpyrrole-2,5-dione
SMILESCC(C)N1C(=O)C(Nc2ccc3c(c2)OCO3)=C(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C20H17ClN2O4/c1-11(2)23-19(24)17(12-3-5-13(21)6-4-12)18(20(23)25)22-14-7-8-15-16(9-14)27-10-26-15/h3-9,11,22H,10H2,1-2H3
InChIKeyWGLCRMBPUYJUEU-UHFFFAOYSA-N
XLogP3.67
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.82
LogP ≤ 53.67
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-(4-chlorophenyl)-4-(3-fluoroanilino)-1-propan-2-ylpyrrole-2,5-dione
CID 110599618
3-(1,3-benzodioxol-5-ylamino)-1-(5-chloro-2-methylphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573579
3-(1,3-benzodioxol-5-ylamino)-1,4-bis(4-methylphenyl)pyrrole-2,5-dione
CID 110574330
3-(1,3-benzodioxol-5-ylamino)-1-ethyl-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572453
3-(1,3-benzodioxol-5-ylamino)-4-(4-methoxyphenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione
CID 110558065
3-(1,3-benzodioxol-5-ylamino)-1-(3,4-difluorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110545938
3-(1,3-benzodioxol-5-ylamino)-1,4-bis(4-fluorophenyl)pyrrole-2,5-dione
CID 110544661
3-(1,3-benzodioxol-5-ylamino)-1-ethyl-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551262
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)-4-(4-propan-2-yloxyphenyl)-1-propylpyrrole-2,5-dione
CID 110575182
3-(1,3-benzodioxol-5-ylamino)-1-(3,4-difluorophenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110558184
3-(3-fluoroanilino)-4-(4-fluorophenyl)-1-propan-2-ylpyrrole-2,5-dione
CID 110586633

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylamino)-4-(4-chlorophenyl)-1-propan-2-ylpyrrole-2,5-dione?
The IUPAC name of 3-(1,3-benzodioxol-5-ylamino)-4-(4-chlorophenyl)-1-propan-2-ylpyrrole-2,5-dione (CID 110570322) is 3-(1,3-benzodioxol-5-ylamino)-4-(4-chlorophenyl)-1-propan-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylamino)-4-(4-chlorophenyl)-1-propan-2-ylpyrrole-2,5-dione?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylamino)-4-(4-chlorophenyl)-1-propan-2-ylpyrrole-2,5-dione is CC(C)N1C(=O)C(Nc2ccc3c(c2)OCO3)=C(c2ccc(Cl)cc2)C1=O.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylamino)-4-(4-chlorophenyl)-1-propan-2-ylpyrrole-2,5-dione?
The InChIKey is WGLCRMBPUYJUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O4/c1-11(2)23-19(24)17(12-3-5-13(21)6-4-12)18(20(23)25)22-14-7-8-15-16(9-14)27-10-26-15/h3-9,11,22H,10H2,1-2H3.
What are the key properties of 3-(1,3-benzodioxol-5-ylamino)-4-(4-chlorophenyl)-1-propan-2-ylpyrrole-2,5-dione?
3-(1,3-benzodioxol-5-ylamino)-4-(4-chlorophenyl)-1-propan-2-ylpyrrole-2,5-dione has a molecular weight of 384.82 g/mol, XLogP of 3.67, 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)-4-(4-chlorophenyl)-1-propan-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110570322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).