ethyl (Z)-3-hydroxy-2-[(2-methoxy-5-methylphenyl)diazenyl]but-2-enoate

C14H18N2O4 — CID 135452107

IUPACethyl (Z)-3-hydroxy-2-[(2-methoxy-5-methylphenyl)diazenyl]but-2-enoate
SMILESCCOC(=O)C(/N=N/c1cc(C)ccc1OC)=C(\C)O
InChIInChI=1S/C14H18N2O4/c1-5-20-14(18)13(10(3)17)16-15-11-8-9(2)6-7-12(11)19-4/h6-8,17H,5H2,1-4H3/b13-10-,16-15+
InChIKeySVMCASRFCOZJLW-IKKSVTPCSA-N
MW278.31 g/mol
LogP3.44
Rot. Bonds5

About ethyl (Z)-3-hydroxy-2-[(2-methoxy-5-methylphenyl)diazenyl]but-2-enoate

ethyl (Z)-3-hydroxy-2-[(2-methoxy-5-methylphenyl)diazenyl]but-2-enoate (PubChem CID 135452107) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is ethyl (Z)-3-hydroxy-2-[(2-methoxy-5-methylphenyl)diazenyl]but-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-hydroxy-2-[(2-methoxy-5-methylphenyl)diazenyl]but-2-enoate
PubChem CID135452107
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Nameethyl (Z)-3-hydroxy-2-[(2-methoxy-5-methylphenyl)diazenyl]but-2-enoate
SMILESCCOC(=O)C(/N=N/c1cc(C)ccc1OC)=C(\C)O
InChIInChI=1S/C14H18N2O4/c1-5-20-14(18)13(10(3)17)16-15-11-8-9(2)6-7-12(11)19-4/h6-8,17H,5H2,1-4H3/b13-10-,16-15+
InChIKeySVMCASRFCOZJLW-IKKSVTPCSA-N
XLogP3.44
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

ethyl (Z)-3-hydroxy-2-[(3-methylphenyl)diazenyl]but-2-enoate
CID 135473071
methyl (E)-2-[(2,4-dimethylphenyl)diazenyl]-3-hydroxybut-2-enoate
CID 135485999
ethyl 2-[(3-bromo-2-methoxyphenyl)diazenyl]-3-hydroxybut-2-enoate
CID 137190213
ethyl 2-[(4-benzamido-2-chloro-5-methoxyphenyl)diazenyl]-3-hydroxybut-2-enoate
CID 135548084
ethyl 4-chloro-2-[(2,4-dimethylphenyl)diazenyl]-3-hydroxybut-2-enoate
CID 135531055
ethyl (Z)-2-[[2-[2-[2-[2-[[(E)-1-ethoxy-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]phenoxy]ethoxy]ethoxy]phenyl]diazenyl]-3-hydroxybut-2-enoate
CID 135480246
ethyl 2-[(3,4-dichlorophenyl)diazenyl]-3-hydroxybut-2-enoate
CID 135466685
ethyl (Z)-2-[(2-bromo-5-nitrophenyl)diazenyl]-3-hydroxybut-2-enoate
CID 135486006
ethyl 2-[(4-ethoxyphenyl)diazenyl]-3-hydroxybut-2-enoate
CID 135459171
ethyl acetate;1-methoxy-2,4-dimethylbenzene
CID 174810221
ethyl 3-hydroxy-2-[(4-sulfamoylphenyl)diazenyl]but-2-enoate
CID 135465043
ethyl (Z)-2-[[4-[3-[4-[[(Z)-1-ethoxy-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]phenoxy]propoxy]phenyl]diazenyl]-3-hydroxybut-2-enoate
CID 135424015

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-hydroxy-2-[(2-methoxy-5-methylphenyl)diazenyl]but-2-enoate?
The IUPAC name of ethyl (Z)-3-hydroxy-2-[(2-methoxy-5-methylphenyl)diazenyl]but-2-enoate (CID 135452107) is ethyl (Z)-3-hydroxy-2-[(2-methoxy-5-methylphenyl)diazenyl]but-2-enoate.
What is the SMILES notation for ethyl (Z)-3-hydroxy-2-[(2-methoxy-5-methylphenyl)diazenyl]but-2-enoate?
The canonical SMILES for ethyl (Z)-3-hydroxy-2-[(2-methoxy-5-methylphenyl)diazenyl]but-2-enoate is CCOC(=O)C(/N=N/c1cc(C)ccc1OC)=C(\C)O.
What is the InChIKey of ethyl (Z)-3-hydroxy-2-[(2-methoxy-5-methylphenyl)diazenyl]but-2-enoate?
The InChIKey is SVMCASRFCOZJLW-IKKSVTPCSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-5-20-14(18)13(10(3)17)16-15-11-8-9(2)6-7-12(11)19-4/h6-8,17H,5H2,1-4H3/b13-10-,16-15+.
What are the key properties of ethyl (Z)-3-hydroxy-2-[(2-methoxy-5-methylphenyl)diazenyl]but-2-enoate?
ethyl (Z)-3-hydroxy-2-[(2-methoxy-5-methylphenyl)diazenyl]but-2-enoate has a molecular weight of 278.31 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-hydroxy-2-[(2-methoxy-5-methylphenyl)diazenyl]but-2-enoate is sourced from PubChem (CID 135452107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).