dimethyl (Z)-3-hydroxy-2-[[2-(trifluoromethyl)phenyl]diazenyl]pent-2-enedioate

C14H13F3N2O5 — CID 135478111

IUPACdimethyl (Z)-3-hydroxy-2-[[2-(trifluoromethyl)phenyl]diazenyl]pent-2-enedioate
SMILESCOC(=O)C/C(O)=C(/N=N/c1ccccc1C(F)(F)F)C(=O)OC
InChIInChI=1S/C14H13F3N2O5/c1-23-11(21)7-10(20)12(13(22)24-2)19-18-9-6-4-3-5-8(9)14(15,16)17/h3-6,20H,7H2,1-2H3/b12-10-,19-18+
InChIKeyMOEOJVYQKGSVMA-FZXVIKSRSA-N
MW346.26 g/mol
LogP3.29
Rot. Bonds5

About dimethyl (Z)-3-hydroxy-2-[[2-(trifluoromethyl)phenyl]diazenyl]pent-2-enedioate

dimethyl (Z)-3-hydroxy-2-[[2-(trifluoromethyl)phenyl]diazenyl]pent-2-enedioate (PubChem CID 135478111) has the molecular formula C14H13F3N2O5 and a molecular weight of 346.26 g/mol. Its IUPAC name is dimethyl (Z)-3-hydroxy-2-[[2-(trifluoromethyl)phenyl]diazenyl]pent-2-enedioate.

Molecular Properties

Compound Namedimethyl (Z)-3-hydroxy-2-[[2-(trifluoromethyl)phenyl]diazenyl]pent-2-enedioate
PubChem CID135478111
Molecular FormulaC14H13F3N2O5
Molecular Weight346.26 g/mol
Exact Mass346.08
IUPAC Namedimethyl (Z)-3-hydroxy-2-[[2-(trifluoromethyl)phenyl]diazenyl]pent-2-enedioate
SMILESCOC(=O)C/C(O)=C(/N=N/c1ccccc1C(F)(F)F)C(=O)OC
InChIInChI=1S/C14H13F3N2O5/c1-23-11(21)7-10(20)12(13(22)24-2)19-18-9-6-4-3-5-8(9)14(15,16)17/h3-6,20H,7H2,1-2H3/b12-10-,19-18+
InChIKeyMOEOJVYQKGSVMA-FZXVIKSRSA-N
XLogP3.29
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.26
LogP ≤ 53.29
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-methoxyphenyl)diazenyl]pent-2-enedioate
CID 135740174
dimethyl (E)-2-[(2-fluoro-6-methylphenyl)diazenyl]-3-hydroxypent-2-enedioate
CID 167062270
dimethyl (E)-3-hydroxy-2-[(3-methoxyphenyl)diazenyl]pent-2-enedioate
CID 137177101
dimethyl (E)-3-hydroxy-2-[(2-methoxy-6-methylphenyl)diazenyl]pent-2-enedioate
CID 167062273
methyl 2-[(2-fluorophenyl)diazenyl]-3-hydroxybut-2-enoate
CID 171145460
methyl (Z)-3-hydroxy-2-phenyldiazenylpent-2-enoate
CID 135448457
methyl 2-[[(Z)-3-hydroxy-1-methoxy-1-oxobut-2-en-2-yl]diazenyl]benzoate
CID 135515620
methyl 2-oxo-3-[2-(trifluoromethyl)phenyl]propanoate
CID 18370722
methyl (Z)-4-chloro-3-hydroxy-2-[(4-phenylphenyl)diazenyl]but-2-enoate
CID 135761135
methyl 2-methyl-4-[2-(trifluoromethyl)phenoxy]but-2-enoate
CID 77076452
dimethyl 2-[[2-(trifluoromethyl)phenyl]methylidene]propanedioate
CID 122395417
methyl 3-fluoro-2-oxo-3,3-diphenylpropanoate
CID 134916444

Frequently Asked Questions

What is the IUPAC name of dimethyl (Z)-3-hydroxy-2-[[2-(trifluoromethyl)phenyl]diazenyl]pent-2-enedioate?
The IUPAC name of dimethyl (Z)-3-hydroxy-2-[[2-(trifluoromethyl)phenyl]diazenyl]pent-2-enedioate (CID 135478111) is dimethyl (Z)-3-hydroxy-2-[[2-(trifluoromethyl)phenyl]diazenyl]pent-2-enedioate.
What is the SMILES notation for dimethyl (Z)-3-hydroxy-2-[[2-(trifluoromethyl)phenyl]diazenyl]pent-2-enedioate?
The canonical SMILES for dimethyl (Z)-3-hydroxy-2-[[2-(trifluoromethyl)phenyl]diazenyl]pent-2-enedioate is COC(=O)C/C(O)=C(/N=N/c1ccccc1C(F)(F)F)C(=O)OC.
What is the InChIKey of dimethyl (Z)-3-hydroxy-2-[[2-(trifluoromethyl)phenyl]diazenyl]pent-2-enedioate?
The InChIKey is MOEOJVYQKGSVMA-FZXVIKSRSA-N. The full InChI is InChI=1S/C14H13F3N2O5/c1-23-11(21)7-10(20)12(13(22)24-2)19-18-9-6-4-3-5-8(9)14(15,16)17/h3-6,20H,7H2,1-2H3/b12-10-,19-18+.
What are the key properties of dimethyl (Z)-3-hydroxy-2-[[2-(trifluoromethyl)phenyl]diazenyl]pent-2-enedioate?
dimethyl (Z)-3-hydroxy-2-[[2-(trifluoromethyl)phenyl]diazenyl]pent-2-enedioate has a molecular weight of 346.26 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (Z)-3-hydroxy-2-[[2-(trifluoromethyl)phenyl]diazenyl]pent-2-enedioate is sourced from PubChem (CID 135478111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).