methyl (Z)-4,4-difluoro-3-hydroxy-2-[(4-methylphenyl)diazenyl]but-2-enoate

C12H12F2N2O3 — CID 142766657

IUPACmethyl (Z)-4,4-difluoro-3-hydroxy-2-[(4-methylphenyl)diazenyl]but-2-enoate
SMILESCOC(=O)C(/N=N/c1ccc(C)cc1)=C(/O)C(F)F
InChIInChI=1S/C12H12F2N2O3/c1-7-3-5-8(6-4-7)15-16-9(12(18)19-2)10(17)11(13)14/h3-6,11,17H,1-2H3/b10-9-,16-15+
InChIKeyUACHJUWSILEHOM-UEPWTKMESA-N
MW270.24 g/mol
LogP3.29
Rot. Bonds4

About methyl (Z)-4,4-difluoro-3-hydroxy-2-[(4-methylphenyl)diazenyl]but-2-enoate

methyl (Z)-4,4-difluoro-3-hydroxy-2-[(4-methylphenyl)diazenyl]but-2-enoate (PubChem CID 142766657) has the molecular formula C12H12F2N2O3 and a molecular weight of 270.24 g/mol. Its IUPAC name is methyl (Z)-4,4-difluoro-3-hydroxy-2-[(4-methylphenyl)diazenyl]but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4,4-difluoro-3-hydroxy-2-[(4-methylphenyl)diazenyl]but-2-enoate
PubChem CID142766657
Molecular FormulaC12H12F2N2O3
Molecular Weight270.24 g/mol
Exact Mass270.08
IUPAC Namemethyl (Z)-4,4-difluoro-3-hydroxy-2-[(4-methylphenyl)diazenyl]but-2-enoate
SMILESCOC(=O)C(/N=N/c1ccc(C)cc1)=C(/O)C(F)F
InChIInChI=1S/C12H12F2N2O3/c1-7-3-5-8(6-4-7)15-16-9(12(18)19-2)10(17)11(13)14/h3-6,11,17H,1-2H3/b10-9-,16-15+
InChIKeyUACHJUWSILEHOM-UEPWTKMESA-N
XLogP3.29
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4,4-difluoro-3-hydroxy-2-[(4-methylphenyl)diazenyl]but-2-enoate?
The IUPAC name of methyl (Z)-4,4-difluoro-3-hydroxy-2-[(4-methylphenyl)diazenyl]but-2-enoate (CID 142766657) is methyl (Z)-4,4-difluoro-3-hydroxy-2-[(4-methylphenyl)diazenyl]but-2-enoate.
What is the SMILES notation for methyl (Z)-4,4-difluoro-3-hydroxy-2-[(4-methylphenyl)diazenyl]but-2-enoate?
The canonical SMILES for methyl (Z)-4,4-difluoro-3-hydroxy-2-[(4-methylphenyl)diazenyl]but-2-enoate is COC(=O)C(/N=N/c1ccc(C)cc1)=C(/O)C(F)F.
What is the InChIKey of methyl (Z)-4,4-difluoro-3-hydroxy-2-[(4-methylphenyl)diazenyl]but-2-enoate?
The InChIKey is UACHJUWSILEHOM-UEPWTKMESA-N. The full InChI is InChI=1S/C12H12F2N2O3/c1-7-3-5-8(6-4-7)15-16-9(12(18)19-2)10(17)11(13)14/h3-6,11,17H,1-2H3/b10-9-,16-15+.
What are the key properties of methyl (Z)-4,4-difluoro-3-hydroxy-2-[(4-methylphenyl)diazenyl]but-2-enoate?
methyl (Z)-4,4-difluoro-3-hydroxy-2-[(4-methylphenyl)diazenyl]but-2-enoate has a molecular weight of 270.24 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4,4-difluoro-3-hydroxy-2-[(4-methylphenyl)diazenyl]but-2-enoate is sourced from PubChem (CID 142766657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).