3-(3,5-difluoro-4-hydroxyanilino)-1-[(2,4-dimethylphenyl)methyl]pyrrole-2,5-dione

C19H16F2N2O3 — CID 163369643

IUPAC3-(3,5-difluoro-4-hydroxyanilino)-1-[(2,4-dimethylphenyl)methyl]pyrrole-2,5-dione
SMILESCc1ccc(CN2C(=O)C=C(Nc3cc(F)c(O)c(F)c3)C2=O)c(C)c1
InChIInChI=1S/C19H16F2N2O3/c1-10-3-4-12(11(2)5-10)9-23-17(24)8-16(19(23)26)22-13-6-14(20)18(25)15(21)7-13/h3-8,22,25H,9H2,1-2H3
InChIKeyROLPIKYRWIVGRM-UHFFFAOYSA-N
MW358.34 g/mol
LogP3.15
Rot. Bonds4

About 3-(3,5-difluoro-4-hydroxyanilino)-1-[(2,4-dimethylphenyl)methyl]pyrrole-2,5-dione

3-(3,5-difluoro-4-hydroxyanilino)-1-[(2,4-dimethylphenyl)methyl]pyrrole-2,5-dione (PubChem CID 163369643) has the molecular formula C19H16F2N2O3 and a molecular weight of 358.34 g/mol. Its IUPAC name is 3-(3,5-difluoro-4-hydroxyanilino)-1-[(2,4-dimethylphenyl)methyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,5-difluoro-4-hydroxyanilino)-1-[(2,4-dimethylphenyl)methyl]pyrrole-2,5-dione
PubChem CID163369643
Molecular FormulaC19H16F2N2O3
Molecular Weight358.34 g/mol
Exact Mass358.11
IUPAC Name3-(3,5-difluoro-4-hydroxyanilino)-1-[(2,4-dimethylphenyl)methyl]pyrrole-2,5-dione
SMILESCc1ccc(CN2C(=O)C=C(Nc3cc(F)c(O)c(F)c3)C2=O)c(C)c1
InChIInChI=1S/C19H16F2N2O3/c1-10-3-4-12(11(2)5-10)9-23-17(24)8-16(19(23)26)22-13-6-14(20)18(25)15(21)7-13/h3-8,22,25H,9H2,1-2H3
InChIKeyROLPIKYRWIVGRM-UHFFFAOYSA-N
XLogP3.15
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.34
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluoro-4-hydroxyanilino)-1-[(2,4-dimethylphenyl)methyl]pyrrole-2,5-dione?
The IUPAC name of 3-(3,5-difluoro-4-hydroxyanilino)-1-[(2,4-dimethylphenyl)methyl]pyrrole-2,5-dione (CID 163369643) is 3-(3,5-difluoro-4-hydroxyanilino)-1-[(2,4-dimethylphenyl)methyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-(3,5-difluoro-4-hydroxyanilino)-1-[(2,4-dimethylphenyl)methyl]pyrrole-2,5-dione?
The canonical SMILES for 3-(3,5-difluoro-4-hydroxyanilino)-1-[(2,4-dimethylphenyl)methyl]pyrrole-2,5-dione is Cc1ccc(CN2C(=O)C=C(Nc3cc(F)c(O)c(F)c3)C2=O)c(C)c1.
What is the InChIKey of 3-(3,5-difluoro-4-hydroxyanilino)-1-[(2,4-dimethylphenyl)methyl]pyrrole-2,5-dione?
The InChIKey is ROLPIKYRWIVGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N2O3/c1-10-3-4-12(11(2)5-10)9-23-17(24)8-16(19(23)26)22-13-6-14(20)18(25)15(21)7-13/h3-8,22,25H,9H2,1-2H3.
What are the key properties of 3-(3,5-difluoro-4-hydroxyanilino)-1-[(2,4-dimethylphenyl)methyl]pyrrole-2,5-dione?
3-(3,5-difluoro-4-hydroxyanilino)-1-[(2,4-dimethylphenyl)methyl]pyrrole-2,5-dione has a molecular weight of 358.34 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluoro-4-hydroxyanilino)-1-[(2,4-dimethylphenyl)methyl]pyrrole-2,5-dione is sourced from PubChem (CID 163369643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).