[4-[(3,4-dimethylphenyl)diazenyl]phenoxy]methyl prop-2-enoate

C18H18N2O3 — CID 166995939

IUPAC[4-[(3,4-dimethylphenyl)diazenyl]phenoxy]methyl prop-2-enoate
SMILESC=CC(=O)OCOc1ccc(/N=N/c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C18H18N2O3/c1-4-18(21)23-12-22-17-9-7-15(8-10-17)19-20-16-6-5-13(2)14(3)11-16/h4-11H,1,12H2,2-3H3/b20-19+
InChIKeyJBISQCFCJKNONX-FMQUCBEESA-N
MW310.35 g/mol
LogP4.78
Rot. Bonds6

About [4-[(3,4-dimethylphenyl)diazenyl]phenoxy]methyl prop-2-enoate

[4-[(3,4-dimethylphenyl)diazenyl]phenoxy]methyl prop-2-enoate (PubChem CID 166995939) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is [4-[(3,4-dimethylphenyl)diazenyl]phenoxy]methyl prop-2-enoate.

Molecular Properties

Compound Name[4-[(3,4-dimethylphenyl)diazenyl]phenoxy]methyl prop-2-enoate
PubChem CID166995939
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Name[4-[(3,4-dimethylphenyl)diazenyl]phenoxy]methyl prop-2-enoate
SMILESC=CC(=O)OCOc1ccc(/N=N/c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C18H18N2O3/c1-4-18(21)23-12-22-17-9-7-15(8-10-17)19-20-16-6-5-13(2)14(3)11-16/h4-11H,1,12H2,2-3H3/b20-19+
InChIKeyJBISQCFCJKNONX-FMQUCBEESA-N
XLogP4.78
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

12-[4-[[4-[[4-[[2-hydroxy-4-(12-prop-2-enoyloxydodecoxy)phenyl]diazenyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]phenoxy]dodecyl prop-2-enoate
CID 156628727
[4-[4-(methoxymethoxy)phenyl]phenoxy]methyl prop-2-enoate
CID 59281810
methane;4-(prop-2-enoyloxymethoxy)benzoic acid
CID 158280789
6-[4-[[4-(6-hydroxyhexoxy)phenyl]diazenyl]phenoxy]hexyl prop-2-enoate
CID 101498124
(2,4-dimethylphenyl) 4-(prop-2-enoyloxymethoxy)benzoate
CID 126651896
[4-(2-hydroxy-2-methylpropanoyl)phenoxy]methyl prop-2-enoate
CID 155152868
4-[4-[[3-(hydroxymethyl)-4-[[3-(hydroxymethyl)-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenoxy]butyl prop-2-enoate
CID 156628743
3-[4-[[4-[[4-(2-prop-2-enoyloxyethyl)phenyl]diazenyl]phenyl]diazenyl]phenoxy]propyl prop-2-enoate
CID 122548317
[2-oxo-3-(2,4,6-trimethylphenyl)chromen-7-yl]oxymethyl prop-2-enoate
CID 126606432
methane;[4-[[4-[(4-prop-2-enoyloxyphenyl)methyl]phenyl]methyl]phenoxy]methyl prop-2-enoate
CID 157445975
[4-[2-(4-cyanophenyl)ethyl]phenoxy]methyl prop-2-enoate
CID 59273684
4-[4-(prop-2-enoyloxymethoxy)phenyl]benzenesulfinate
CID 21361886

Frequently Asked Questions

What is the IUPAC name of [4-[(3,4-dimethylphenyl)diazenyl]phenoxy]methyl prop-2-enoate?
The IUPAC name of [4-[(3,4-dimethylphenyl)diazenyl]phenoxy]methyl prop-2-enoate (CID 166995939) is [4-[(3,4-dimethylphenyl)diazenyl]phenoxy]methyl prop-2-enoate.
What is the SMILES notation for [4-[(3,4-dimethylphenyl)diazenyl]phenoxy]methyl prop-2-enoate?
The canonical SMILES for [4-[(3,4-dimethylphenyl)diazenyl]phenoxy]methyl prop-2-enoate is C=CC(=O)OCOc1ccc(/N=N/c2ccc(C)c(C)c2)cc1.
What is the InChIKey of [4-[(3,4-dimethylphenyl)diazenyl]phenoxy]methyl prop-2-enoate?
The InChIKey is JBISQCFCJKNONX-FMQUCBEESA-N. The full InChI is InChI=1S/C18H18N2O3/c1-4-18(21)23-12-22-17-9-7-15(8-10-17)19-20-16-6-5-13(2)14(3)11-16/h4-11H,1,12H2,2-3H3/b20-19+.
What are the key properties of [4-[(3,4-dimethylphenyl)diazenyl]phenoxy]methyl prop-2-enoate?
[4-[(3,4-dimethylphenyl)diazenyl]phenoxy]methyl prop-2-enoate has a molecular weight of 310.35 g/mol, XLogP of 4.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3,4-dimethylphenyl)diazenyl]phenoxy]methyl prop-2-enoate is sourced from PubChem (CID 166995939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).