4-(2,4-difluoro-5-methylphenyl)-4-hydroxy-3-(hydroxymethyliminomethyl)but-3-en-2-one

C13H13F2NO3 — CID 136648694

IUPAC4-(2,4-difluoro-5-methylphenyl)-4-hydroxy-3-(hydroxymethyliminomethyl)but-3-en-2-one
SMILESCC(=O)C(C=NCO)=C(O)c1cc(C)c(F)cc1F
InChIInChI=1S/C13H13F2NO3/c1-7-3-9(12(15)4-11(7)14)13(19)10(8(2)18)5-16-6-17/h3-5,17,19H,6H2,1-2H3
InChIKeyCMSQVDDUOGQXCQ-UHFFFAOYSA-N
MW269.25 g/mol
LogP2.15
Rot. Bonds4

About 4-(2,4-difluoro-5-methylphenyl)-4-hydroxy-3-(hydroxymethyliminomethyl)but-3-en-2-one

4-(2,4-difluoro-5-methylphenyl)-4-hydroxy-3-(hydroxymethyliminomethyl)but-3-en-2-one (PubChem CID 136648694) has the molecular formula C13H13F2NO3 and a molecular weight of 269.25 g/mol. Its IUPAC name is 4-(2,4-difluoro-5-methylphenyl)-4-hydroxy-3-(hydroxymethyliminomethyl)but-3-en-2-one.

Molecular Properties

Compound Name4-(2,4-difluoro-5-methylphenyl)-4-hydroxy-3-(hydroxymethyliminomethyl)but-3-en-2-one
PubChem CID136648694
Molecular FormulaC13H13F2NO3
Molecular Weight269.25 g/mol
Exact Mass269.09
IUPAC Name4-(2,4-difluoro-5-methylphenyl)-4-hydroxy-3-(hydroxymethyliminomethyl)but-3-en-2-one
SMILESCC(=O)C(C=NCO)=C(O)c1cc(C)c(F)cc1F
InChIInChI=1S/C13H13F2NO3/c1-7-3-9(12(15)4-11(7)14)13(19)10(8(2)18)5-16-6-17/h3-5,17,19H,6H2,1-2H3
InChIKeyCMSQVDDUOGQXCQ-UHFFFAOYSA-N
XLogP2.15
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

CID 130252133
CID 130252133
CID 135400865
CID 135400865
CID 135708767
CID 135708767
CID 135972056
CID 135972056
CID 135973410
CID 135973410
CID 135996459
CID 135996459
CID 136119003
CID 136119003
CID 136153860
CID 136153860
CID 136182967
CID 136182967
CID 136200549
CID 136200549
CID 136335117
CID 136335117
CID 136364577
CID 136364577

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-difluoro-5-methylphenyl)-4-hydroxy-3-(hydroxymethyliminomethyl)but-3-en-2-one?
The IUPAC name of 4-(2,4-difluoro-5-methylphenyl)-4-hydroxy-3-(hydroxymethyliminomethyl)but-3-en-2-one (CID 136648694) is 4-(2,4-difluoro-5-methylphenyl)-4-hydroxy-3-(hydroxymethyliminomethyl)but-3-en-2-one.
What is the SMILES notation for 4-(2,4-difluoro-5-methylphenyl)-4-hydroxy-3-(hydroxymethyliminomethyl)but-3-en-2-one?
The canonical SMILES for 4-(2,4-difluoro-5-methylphenyl)-4-hydroxy-3-(hydroxymethyliminomethyl)but-3-en-2-one is CC(=O)C(C=NCO)=C(O)c1cc(C)c(F)cc1F.
What is the InChIKey of 4-(2,4-difluoro-5-methylphenyl)-4-hydroxy-3-(hydroxymethyliminomethyl)but-3-en-2-one?
The InChIKey is CMSQVDDUOGQXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2NO3/c1-7-3-9(12(15)4-11(7)14)13(19)10(8(2)18)5-16-6-17/h3-5,17,19H,6H2,1-2H3.
What are the key properties of 4-(2,4-difluoro-5-methylphenyl)-4-hydroxy-3-(hydroxymethyliminomethyl)but-3-en-2-one?
4-(2,4-difluoro-5-methylphenyl)-4-hydroxy-3-(hydroxymethyliminomethyl)but-3-en-2-one has a molecular weight of 269.25 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-difluoro-5-methylphenyl)-4-hydroxy-3-(hydroxymethyliminomethyl)but-3-en-2-one is sourced from PubChem (CID 136648694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).