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

C17H14N2O4 — CID 136870839

IUPACmethyl 2-[(1-hydroxy-3-oxo-3-phenylprop-1-en-2-yl)diazenyl]benzoate
SMILESCOC(=O)c1ccccc1/N=N/C(=CO)C(=O)c1ccccc1
InChIInChI=1S/C17H14N2O4/c1-23-17(22)13-9-5-6-10-14(13)18-19-15(11-20)16(21)12-7-3-2-4-8-12/h2-11,20H,1H3/b15-11?,19-18+
InChIKeyQOUSXAHUPWCQJV-DCKMHALMSA-N
MW310.31 g/mol
LogP3.84
Rot. Bonds5

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

methyl 2-[(1-hydroxy-3-oxo-3-phenylprop-1-en-2-yl)diazenyl]benzoate (PubChem CID 136870839) has the molecular formula C17H14N2O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is methyl 2-[(1-hydroxy-3-oxo-3-phenylprop-1-en-2-yl)diazenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(1-hydroxy-3-oxo-3-phenylprop-1-en-2-yl)diazenyl]benzoate
PubChem CID136870839
Molecular FormulaC17H14N2O4
Molecular Weight310.31 g/mol
Exact Mass310.10
IUPAC Namemethyl 2-[(1-hydroxy-3-oxo-3-phenylprop-1-en-2-yl)diazenyl]benzoate
SMILESCOC(=O)c1ccccc1/N=N/C(=CO)C(=O)c1ccccc1
InChIInChI=1S/C17H14N2O4/c1-23-17(22)13-9-5-6-10-14(13)18-19-15(11-20)16(21)12-7-3-2-4-8-12/h2-11,20H,1H3/b15-11?,19-18+
InChIKeyQOUSXAHUPWCQJV-DCKMHALMSA-N
XLogP3.84
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'keto_keto_beta_D(5)', '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

(E)-3-hydroxy-2-[(4-methoxyphenyl)diazenyl]-1-phenylprop-2-en-1-one
CID 135548536
methyl 2-[[(Z)-3-hydroxy-1-methoxy-1-oxobut-2-en-2-yl]diazenyl]benzoate
CID 135515620
(E)-3-hydroxy-1-(4-methoxyphenyl)-2-phenyldiazenylprop-2-en-1-one
CID 135550150
methyl 2-[(3-ethoxy-1-hydroxy-3-oxo-1-phenylprop-1-en-2-yl)diazenyl]benzoate
CID 135522208
2-[(4-chlorophenyl)diazenyl]-3-hydroxy-1-phenylprop-2-en-1-one
CID 135463888
3-hydroxy-2-nitroso-1-phenylprop-2-en-1-one
CID 151303538
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 2-(2,2-diphenylethylideneamino)benzoate
CID 54471111
methyl 2-[(cyanoamino)methylideneamino]benzoate
CID 12683019
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl 3-isocyanato-2-phenylbenzoate
CID 169355045
CID 157228504
CID 157228504

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1-hydroxy-3-oxo-3-phenylprop-1-en-2-yl)diazenyl]benzoate?
The IUPAC name of methyl 2-[(1-hydroxy-3-oxo-3-phenylprop-1-en-2-yl)diazenyl]benzoate (CID 136870839) is methyl 2-[(1-hydroxy-3-oxo-3-phenylprop-1-en-2-yl)diazenyl]benzoate.
What is the SMILES notation for methyl 2-[(1-hydroxy-3-oxo-3-phenylprop-1-en-2-yl)diazenyl]benzoate?
The canonical SMILES for methyl 2-[(1-hydroxy-3-oxo-3-phenylprop-1-en-2-yl)diazenyl]benzoate is COC(=O)c1ccccc1/N=N/C(=CO)C(=O)c1ccccc1.
What is the InChIKey of methyl 2-[(1-hydroxy-3-oxo-3-phenylprop-1-en-2-yl)diazenyl]benzoate?
The InChIKey is QOUSXAHUPWCQJV-DCKMHALMSA-N. The full InChI is InChI=1S/C17H14N2O4/c1-23-17(22)13-9-5-6-10-14(13)18-19-15(11-20)16(21)12-7-3-2-4-8-12/h2-11,20H,1H3/b15-11?,19-18+.
What are the key properties of methyl 2-[(1-hydroxy-3-oxo-3-phenylprop-1-en-2-yl)diazenyl]benzoate?
methyl 2-[(1-hydroxy-3-oxo-3-phenylprop-1-en-2-yl)diazenyl]benzoate has a molecular weight of 310.31 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-hydroxy-3-oxo-3-phenylprop-1-en-2-yl)diazenyl]benzoate is sourced from PubChem (CID 136870839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).