methyl 2-[(3-ethoxy-1-hydroxy-3-oxo-1-phenylprop-1-en-2-yl)diazenyl]benzoate

C19H18N2O5 — CID 135522208

IUPACmethyl 2-[(3-ethoxy-1-hydroxy-3-oxo-1-phenylprop-1-en-2-yl)diazenyl]benzoate
SMILESCCOC(=O)C(/N=N/c1ccccc1C(=O)OC)=C(O)c1ccccc1
InChIInChI=1S/C19H18N2O5/c1-3-26-19(24)16(17(22)13-9-5-4-6-10-13)21-20-15-12-8-7-11-14(15)18(23)25-2/h4-12,22H,3H2,1-2H3/b17-16?,21-20+
InChIKeyIJVJMJILZDZBJD-XWDMMZFCSA-N
MW354.36 g/mol
LogP4.05
Rot. Bonds6

About methyl 2-[(3-ethoxy-1-hydroxy-3-oxo-1-phenylprop-1-en-2-yl)diazenyl]benzoate

methyl 2-[(3-ethoxy-1-hydroxy-3-oxo-1-phenylprop-1-en-2-yl)diazenyl]benzoate (PubChem CID 135522208) has the molecular formula C19H18N2O5 and a molecular weight of 354.36 g/mol. Its IUPAC name is methyl 2-[(3-ethoxy-1-hydroxy-3-oxo-1-phenylprop-1-en-2-yl)diazenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(3-ethoxy-1-hydroxy-3-oxo-1-phenylprop-1-en-2-yl)diazenyl]benzoate
PubChem CID135522208
Molecular FormulaC19H18N2O5
Molecular Weight354.36 g/mol
Exact Mass354.12
IUPAC Namemethyl 2-[(3-ethoxy-1-hydroxy-3-oxo-1-phenylprop-1-en-2-yl)diazenyl]benzoate
SMILESCCOC(=O)C(/N=N/c1ccccc1C(=O)OC)=C(O)c1ccccc1
InChIInChI=1S/C19H18N2O5/c1-3-26-19(24)16(17(22)13-9-5-4-6-10-13)21-20-15-12-8-7-11-14(15)18(23)25-2/h4-12,22H,3H2,1-2H3/b17-16?,21-20+
InChIKeyIJVJMJILZDZBJD-XWDMMZFCSA-N
XLogP4.05
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 54.05
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

ethyl 3-hydroxy-2-[(2-nitrophenyl)diazenyl]-3-phenylprop-2-enoate
CID 135527429
methyl 2-[[(Z)-3-hydroxy-1-methoxy-1-oxobut-2-en-2-yl]diazenyl]benzoate
CID 135515620
ethyl 3-hydroxy-3-phenyl-2-(1,3-thiazol-2-yldiazenyl)prop-2-enoate
CID 154031567
methyl 2-[(1-hydroxy-3-oxo-3-phenylprop-1-en-2-yl)diazenyl]benzoate
CID 136870839
ethyl 3-(2-fluorophenyl)-3-hydroxy-2-phenyldiazenylprop-2-enoate
CID 173121540
ethyl (E)-2-[(2-chlorophenyl)diazenyl]-3-hydroxybut-2-enoate
CID 135543149
methyl 2-[[(E)-2-ethoxycarbonyl-4,4,4-trifluoro-3-hydroxybut-2-enylidene]amino]benzoate
CID 135410048
[2-[(2-carboxyphenyl)diazenyl]-3-ethoxy-3-oxoprop-1-enylidene]azanide
CID 135796946
methyl 2-(3-ethoxy-3-oxoprop-1-en-2-yl)benzoate
CID 101193966
ethyl 3-hydroxy-2-methyl-3-phenylprop-2-enoate
CID 174429046
methyl (E)-2-[(2,4-dinitrophenyl)diazenyl]-3-hydroxy-3-phenylprop-2-enoate
CID 135404772
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-ethoxy-1-hydroxy-3-oxo-1-phenylprop-1-en-2-yl)diazenyl]benzoate?
The IUPAC name of methyl 2-[(3-ethoxy-1-hydroxy-3-oxo-1-phenylprop-1-en-2-yl)diazenyl]benzoate (CID 135522208) is methyl 2-[(3-ethoxy-1-hydroxy-3-oxo-1-phenylprop-1-en-2-yl)diazenyl]benzoate.
What is the SMILES notation for methyl 2-[(3-ethoxy-1-hydroxy-3-oxo-1-phenylprop-1-en-2-yl)diazenyl]benzoate?
The canonical SMILES for methyl 2-[(3-ethoxy-1-hydroxy-3-oxo-1-phenylprop-1-en-2-yl)diazenyl]benzoate is CCOC(=O)C(/N=N/c1ccccc1C(=O)OC)=C(O)c1ccccc1.
What is the InChIKey of methyl 2-[(3-ethoxy-1-hydroxy-3-oxo-1-phenylprop-1-en-2-yl)diazenyl]benzoate?
The InChIKey is IJVJMJILZDZBJD-XWDMMZFCSA-N. The full InChI is InChI=1S/C19H18N2O5/c1-3-26-19(24)16(17(22)13-9-5-4-6-10-13)21-20-15-12-8-7-11-14(15)18(23)25-2/h4-12,22H,3H2,1-2H3/b17-16?,21-20+.
What are the key properties of methyl 2-[(3-ethoxy-1-hydroxy-3-oxo-1-phenylprop-1-en-2-yl)diazenyl]benzoate?
methyl 2-[(3-ethoxy-1-hydroxy-3-oxo-1-phenylprop-1-en-2-yl)diazenyl]benzoate has a molecular weight of 354.36 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-ethoxy-1-hydroxy-3-oxo-1-phenylprop-1-en-2-yl)diazenyl]benzoate is sourced from PubChem (CID 135522208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).