dimethyl (E)-2-[(2-fluoro-6-methylphenyl)diazenyl]-3-hydroxypent-2-enedioate

C14H15FN2O5 — CID 167062270

IUPACdimethyl (E)-2-[(2-fluoro-6-methylphenyl)diazenyl]-3-hydroxypent-2-enedioate
SMILESCOC(=O)C/C(O)=C(\N=N\c1c(C)cccc1F)C(=O)OC
InChIInChI=1S/C14H15FN2O5/c1-8-5-4-6-9(15)12(8)16-17-13(14(20)22-3)10(18)7-11(19)21-2/h4-6,18H,7H2,1-3H3/b13-10+,17-16+
InChIKeyJHJFFXULGISEPH-VTRAWOOYSA-N
MW310.28 g/mol
LogP2.72
Rot. Bonds5

About dimethyl (E)-2-[(2-fluoro-6-methylphenyl)diazenyl]-3-hydroxypent-2-enedioate

dimethyl (E)-2-[(2-fluoro-6-methylphenyl)diazenyl]-3-hydroxypent-2-enedioate (PubChem CID 167062270) has the molecular formula C14H15FN2O5 and a molecular weight of 310.28 g/mol. Its IUPAC name is dimethyl (E)-2-[(2-fluoro-6-methylphenyl)diazenyl]-3-hydroxypent-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[(2-fluoro-6-methylphenyl)diazenyl]-3-hydroxypent-2-enedioate
PubChem CID167062270
Molecular FormulaC14H15FN2O5
Molecular Weight310.28 g/mol
Exact Mass310.10
IUPAC Namedimethyl (E)-2-[(2-fluoro-6-methylphenyl)diazenyl]-3-hydroxypent-2-enedioate
SMILESCOC(=O)C/C(O)=C(\N=N\c1c(C)cccc1F)C(=O)OC
InChIInChI=1S/C14H15FN2O5/c1-8-5-4-6-9(15)12(8)16-17-13(14(20)22-3)10(18)7-11(19)21-2/h4-6,18H,7H2,1-3H3/b13-10+,17-16+
InChIKeyJHJFFXULGISEPH-VTRAWOOYSA-N
XLogP2.72
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.28
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

dimethyl (E)-3-hydroxy-2-[(2-methoxy-6-methylphenyl)diazenyl]pent-2-enedioate
CID 167062273
dimethyl (E)-3-hydroxy-2-[(3-methoxyphenyl)diazenyl]pent-2-enedioate
CID 137177101
dimethyl (E)-3-hydroxy-2-[(2-methoxyphenyl)diazenyl]pent-2-enedioate
CID 135740174
dimethyl (Z)-3-hydroxy-2-[[2-(trifluoromethyl)phenyl]diazenyl]pent-2-enedioate
CID 135478111
methyl 2-[(2-fluorophenyl)diazenyl]-3-hydroxybut-2-enoate
CID 171145460
(Z)-3-[(2,6-difluorophenyl)diazenyl]-4-hydroxypent-3-en-2-one
CID 135411653
methyl (Z)-3-hydroxy-2-phenyldiazenylpent-2-enoate
CID 135448457
methyl 3-oxobutanoate;1,2,3-trifluorobenzene
CID 157368457
3-[(2,6-dimethylphenyl)diazenyl]-4-hydroxypent-3-en-2-one
CID 136738719
methyl (Z)-4-chloro-3-hydroxy-2-[(4-phenylphenyl)diazenyl]but-2-enoate
CID 135761135
dimethyl 2-(2-fluorophenyl)iminobutanedioate
CID 123352869
methyl 2-(2-fluoro-3-methylphenyl)acetate
CID 130064946

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[(2-fluoro-6-methylphenyl)diazenyl]-3-hydroxypent-2-enedioate?
The IUPAC name of dimethyl (E)-2-[(2-fluoro-6-methylphenyl)diazenyl]-3-hydroxypent-2-enedioate (CID 167062270) is dimethyl (E)-2-[(2-fluoro-6-methylphenyl)diazenyl]-3-hydroxypent-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[(2-fluoro-6-methylphenyl)diazenyl]-3-hydroxypent-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[(2-fluoro-6-methylphenyl)diazenyl]-3-hydroxypent-2-enedioate is COC(=O)C/C(O)=C(\N=N\c1c(C)cccc1F)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[(2-fluoro-6-methylphenyl)diazenyl]-3-hydroxypent-2-enedioate?
The InChIKey is JHJFFXULGISEPH-VTRAWOOYSA-N. The full InChI is InChI=1S/C14H15FN2O5/c1-8-5-4-6-9(15)12(8)16-17-13(14(20)22-3)10(18)7-11(19)21-2/h4-6,18H,7H2,1-3H3/b13-10+,17-16+.
What are the key properties of dimethyl (E)-2-[(2-fluoro-6-methylphenyl)diazenyl]-3-hydroxypent-2-enedioate?
dimethyl (E)-2-[(2-fluoro-6-methylphenyl)diazenyl]-3-hydroxypent-2-enedioate has a molecular weight of 310.28 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[(2-fluoro-6-methylphenyl)diazenyl]-3-hydroxypent-2-enedioate is sourced from PubChem (CID 167062270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).