dimethyl (E)-3-hydroxy-2-[(2-methoxyphenyl)diazenyl]pent-2-enedioate

C14H16N2O6 — CID 135740174

IUPACdimethyl (E)-3-hydroxy-2-[(2-methoxyphenyl)diazenyl]pent-2-enedioate
SMILESCOC(=O)C/C(O)=C(\N=N\c1ccccc1OC)C(=O)OC
InChIInChI=1S/C14H16N2O6/c1-20-11-7-5-4-6-9(11)15-16-13(14(19)22-3)10(17)8-12(18)21-2/h4-7,17H,8H2,1-3H3/b13-10+,16-15+
InChIKeyULTTVOJJSPDPPT-ZVRISXNUSA-N
MW308.29 g/mol
LogP2.28
Rot. Bonds6

About dimethyl (E)-3-hydroxy-2-[(2-methoxyphenyl)diazenyl]pent-2-enedioate

dimethyl (E)-3-hydroxy-2-[(2-methoxyphenyl)diazenyl]pent-2-enedioate (PubChem CID 135740174) has the molecular formula C14H16N2O6 and a molecular weight of 308.29 g/mol. Its IUPAC name is dimethyl (E)-3-hydroxy-2-[(2-methoxyphenyl)diazenyl]pent-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-3-hydroxy-2-[(2-methoxyphenyl)diazenyl]pent-2-enedioate
PubChem CID135740174
Molecular FormulaC14H16N2O6
Molecular Weight308.29 g/mol
Exact Mass308.10
IUPAC Namedimethyl (E)-3-hydroxy-2-[(2-methoxyphenyl)diazenyl]pent-2-enedioate
SMILESCOC(=O)C/C(O)=C(\N=N\c1ccccc1OC)C(=O)OC
InChIInChI=1S/C14H16N2O6/c1-20-11-7-5-4-6-9(11)15-16-13(14(19)22-3)10(17)8-12(18)21-2/h4-7,17H,8H2,1-3H3/b13-10+,16-15+
InChIKeyULTTVOJJSPDPPT-ZVRISXNUSA-N
XLogP2.28
TPSA106.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 (Z)-3-hydroxy-2-[[2-(trifluoromethyl)phenyl]diazenyl]pent-2-enedioate
CID 135478111
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 2-(2-methoxyphenyl)iminobutanedioate
CID 90950078
dimethyl (E)-2-[(2-fluoro-6-methylphenyl)diazenyl]-3-hydroxypent-2-enedioate
CID 167062270
methyl (Z)-3-hydroxy-2-phenyldiazenylpent-2-enoate
CID 135448457
methyl 2-[(2-fluorophenyl)diazenyl]-3-hydroxybut-2-enoate
CID 171145460
bis(2-methoxyphenyl)diazene
CID 11947
dimethyl 2-(3-methoxy-2-methylphenyl)iminobutanedioate
CID 91245516
methyl (Z)-4-chloro-3-hydroxy-2-[(4-phenylphenyl)diazenyl]but-2-enoate
CID 135761135
dimethyl 2-(2-fluorophenyl)iminobutanedioate
CID 123352869
ethyl (Z)-4-[2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-2-hydroxy-3-[(2-methoxyphenyl)diazenyl]-4-oxobut-2-enoate
CID 136691668

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-3-hydroxy-2-[(2-methoxyphenyl)diazenyl]pent-2-enedioate?
The IUPAC name of dimethyl (E)-3-hydroxy-2-[(2-methoxyphenyl)diazenyl]pent-2-enedioate (CID 135740174) is dimethyl (E)-3-hydroxy-2-[(2-methoxyphenyl)diazenyl]pent-2-enedioate.
What is the SMILES notation for dimethyl (E)-3-hydroxy-2-[(2-methoxyphenyl)diazenyl]pent-2-enedioate?
The canonical SMILES for dimethyl (E)-3-hydroxy-2-[(2-methoxyphenyl)diazenyl]pent-2-enedioate is COC(=O)C/C(O)=C(\N=N\c1ccccc1OC)C(=O)OC.
What is the InChIKey of dimethyl (E)-3-hydroxy-2-[(2-methoxyphenyl)diazenyl]pent-2-enedioate?
The InChIKey is ULTTVOJJSPDPPT-ZVRISXNUSA-N. The full InChI is InChI=1S/C14H16N2O6/c1-20-11-7-5-4-6-9(11)15-16-13(14(19)22-3)10(17)8-12(18)21-2/h4-7,17H,8H2,1-3H3/b13-10+,16-15+.
What are the key properties of dimethyl (E)-3-hydroxy-2-[(2-methoxyphenyl)diazenyl]pent-2-enedioate?
dimethyl (E)-3-hydroxy-2-[(2-methoxyphenyl)diazenyl]pent-2-enedioate has a molecular weight of 308.29 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-3-hydroxy-2-[(2-methoxyphenyl)diazenyl]pent-2-enedioate is sourced from PubChem (CID 135740174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).