1-(1,3-benzodioxol-5-yl)-3-(3,5-difluoro-4-hydroxyanilino)pyrrole-2,5-dione

C17H10F2N2O5 — CID 163369714

IUPAC1-(1,3-benzodioxol-5-yl)-3-(3,5-difluoro-4-hydroxyanilino)pyrrole-2,5-dione
SMILESO=C1C=C(Nc2cc(F)c(O)c(F)c2)C(=O)N1c1ccc2c(c1)OCO2
InChIInChI=1S/C17H10F2N2O5/c18-10-3-8(4-11(19)16(10)23)20-12-6-15(22)21(17(12)24)9-1-2-13-14(5-9)26-7-25-13/h1-6,20,23H,7H2
InChIKeyCTTANAWRTCOFAG-UHFFFAOYSA-N
MW360.27 g/mol
LogP2.27
Rot. Bonds3

About 1-(1,3-benzodioxol-5-yl)-3-(3,5-difluoro-4-hydroxyanilino)pyrrole-2,5-dione

1-(1,3-benzodioxol-5-yl)-3-(3,5-difluoro-4-hydroxyanilino)pyrrole-2,5-dione (PubChem CID 163369714) has the molecular formula C17H10F2N2O5 and a molecular weight of 360.27 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-(3,5-difluoro-4-hydroxyanilino)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-(3,5-difluoro-4-hydroxyanilino)pyrrole-2,5-dione
PubChem CID163369714
Molecular FormulaC17H10F2N2O5
Molecular Weight360.27 g/mol
Exact Mass360.06
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-(3,5-difluoro-4-hydroxyanilino)pyrrole-2,5-dione
SMILESO=C1C=C(Nc2cc(F)c(O)c(F)c2)C(=O)N1c1ccc2c(c1)OCO2
InChIInChI=1S/C17H10F2N2O5/c18-10-3-8(4-11(19)16(10)23)20-12-6-15(22)21(17(12)24)9-1-2-13-14(5-9)26-7-25-13/h1-6,20,23H,7H2
InChIKeyCTTANAWRTCOFAG-UHFFFAOYSA-N
XLogP2.27
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.27
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(3,5-difluoro-4-hydroxyanilino)-1-[4-(difluoromethoxy)phenyl]pyrrole-2,5-dione
CID 163369605
1-(3,5-difluoro-4-hydroxyphenyl)-3-(4-methylanilino)pyrrole-2,5-dione
CID 165032529
3-(1,3-benzodioxol-5-ylamino)-1-(3,4-difluorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110545938
1-(1,3-benzodioxol-5-yl)-5-fluoro-6-hydroxypyrimidine-2,4-dione
CID 112599046
3-(3,5-difluoro-4-hydroxyanilino)-1-[(2,4-dimethylphenyl)methyl]pyrrole-2,5-dione
CID 163369643
3-(1,3-benzodioxol-5-ylamino)-1,4-bis(4-fluorophenyl)pyrrole-2,5-dione
CID 110544661
3-(2,5-difluoro-4-hydroxyanilino)-1-phenylpyrrole-2,5-dione
CID 163369655
3-(1,3-benzodioxol-5-ylamino)-1-(3,4-difluorophenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110558184
4-[(1,3-benzodioxol-5-ylamino)methyl]-2,6-difluorophenol
CID 79886832
4-(1,3-benzodioxol-5-yl)morpholine-2,6-dione
CID 55237902
1-(1,3-benzodioxol-5-yl)-3,4-dihydroxypyrrole-2,5-dicarboxylic acid
CID 174733741
3-(1,3-benzodioxol-5-ylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylpyrrole-2,5-dione
CID 110561768

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(3,5-difluoro-4-hydroxyanilino)pyrrole-2,5-dione?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(3,5-difluoro-4-hydroxyanilino)pyrrole-2,5-dione (CID 163369714) is 1-(1,3-benzodioxol-5-yl)-3-(3,5-difluoro-4-hydroxyanilino)pyrrole-2,5-dione.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-(3,5-difluoro-4-hydroxyanilino)pyrrole-2,5-dione?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-(3,5-difluoro-4-hydroxyanilino)pyrrole-2,5-dione is O=C1C=C(Nc2cc(F)c(O)c(F)c2)C(=O)N1c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-(3,5-difluoro-4-hydroxyanilino)pyrrole-2,5-dione?
The InChIKey is CTTANAWRTCOFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F2N2O5/c18-10-3-8(4-11(19)16(10)23)20-12-6-15(22)21(17(12)24)9-1-2-13-14(5-9)26-7-25-13/h1-6,20,23H,7H2.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-(3,5-difluoro-4-hydroxyanilino)pyrrole-2,5-dione?
1-(1,3-benzodioxol-5-yl)-3-(3,5-difluoro-4-hydroxyanilino)pyrrole-2,5-dione has a molecular weight of 360.27 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-(3,5-difluoro-4-hydroxyanilino)pyrrole-2,5-dione is sourced from PubChem (CID 163369714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).