ethyl 4-[(4-but-3-enoxyphenyl)diazenyl]benzoate

C19H20N2O3 — CID 165352761

IUPACethyl 4-[(4-but-3-enoxyphenyl)diazenyl]benzoate
SMILESC=CCCOc1ccc(/N=N/c2ccc(C(=O)OCC)cc2)cc1
InChIInChI=1S/C19H20N2O3/c1-3-5-14-24-18-12-10-17(11-13-18)21-20-16-8-6-15(7-9-16)19(22)23-4-2/h3,6-13H,1,4-5,14H2,2H3/b21-20+
InChIKeyBKDQKAHRNZUMBY-QZQOTICOSA-N
MW324.38 g/mol
LogP5.23
Rot. Bonds8

About ethyl 4-[(4-but-3-enoxyphenyl)diazenyl]benzoate

ethyl 4-[(4-but-3-enoxyphenyl)diazenyl]benzoate (PubChem CID 165352761) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is ethyl 4-[(4-but-3-enoxyphenyl)diazenyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(4-but-3-enoxyphenyl)diazenyl]benzoate
PubChem CID165352761
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Nameethyl 4-[(4-but-3-enoxyphenyl)diazenyl]benzoate
SMILESC=CCCOc1ccc(/N=N/c2ccc(C(=O)OCC)cc2)cc1
InChIInChI=1S/C19H20N2O3/c1-3-5-14-24-18-12-10-17(11-13-18)21-20-16-8-6-15(7-9-16)19(22)23-4-2/h3,6-13H,1,4-5,14H2,2H3/b21-20+
InChIKeyBKDQKAHRNZUMBY-QZQOTICOSA-N
XLogP5.23
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.38
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

phenyl 4-[(4-pent-4-enoxyphenyl)diazenyl]benzoate
CID 132515552
4-[4-[(4-butoxyphenyl)diazenyl]benzoyl]oxybutyl 4-[(4-butoxyphenyl)diazenyl]benzoate
CID 102178848
(4-but-3-enoxyphenyl)-(4-methoxyphenyl)diazene
CID 71359272
ethyl 4-[4-(4-ethenylphenoxy)butoxy]benzoate
CID 102095927
4-[(4-hex-5-enoxyphenyl)diazenyl]benzoic acid
CID 102225423
[(2R)-1-ethoxy-1-oxopropan-2-yl] 4-[(4-hexoxyphenyl)diazenyl]benzoate
CID 101367383
ethyl 4-(4-pentoxyphenyl)benzoate
CID 70928367
bis(but-3-enyl) benzene-1,4-dicarboxylate
CID 67880179
ethyl 4-(3-fluoropropoxy)benzoate
CID 81106633
ethyl 4-octoxybenzoate
CID 18955745
ethyl 4-(4-butoxybenzoyl)benzoate
CID 70804443
ethyl 4-decoxybenzoate
CID 3706251

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-but-3-enoxyphenyl)diazenyl]benzoate?
The IUPAC name of ethyl 4-[(4-but-3-enoxyphenyl)diazenyl]benzoate (CID 165352761) is ethyl 4-[(4-but-3-enoxyphenyl)diazenyl]benzoate.
What is the SMILES notation for ethyl 4-[(4-but-3-enoxyphenyl)diazenyl]benzoate?
The canonical SMILES for ethyl 4-[(4-but-3-enoxyphenyl)diazenyl]benzoate is C=CCCOc1ccc(/N=N/c2ccc(C(=O)OCC)cc2)cc1.
What is the InChIKey of ethyl 4-[(4-but-3-enoxyphenyl)diazenyl]benzoate?
The InChIKey is BKDQKAHRNZUMBY-QZQOTICOSA-N. The full InChI is InChI=1S/C19H20N2O3/c1-3-5-14-24-18-12-10-17(11-13-18)21-20-16-8-6-15(7-9-16)19(22)23-4-2/h3,6-13H,1,4-5,14H2,2H3/b21-20+.
What are the key properties of ethyl 4-[(4-but-3-enoxyphenyl)diazenyl]benzoate?
ethyl 4-[(4-but-3-enoxyphenyl)diazenyl]benzoate has a molecular weight of 324.38 g/mol, XLogP of 5.23, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-but-3-enoxyphenyl)diazenyl]benzoate is sourced from PubChem (CID 165352761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).