[5-cyano-2-[(4-prop-2-enoxyphenyl)diazenyl]phenyl] benzoate

C23H17N3O3 — CID 87986054

IUPAC[5-cyano-2-[(4-prop-2-enoxyphenyl)diazenyl]phenyl] benzoate
SMILESC=CCOc1ccc(/N=N/c2ccc(C#N)cc2OC(=O)c2ccccc2)cc1
InChIInChI=1S/C23H17N3O3/c1-2-14-28-20-11-9-19(10-12-20)25-26-21-13-8-17(16-24)15-22(21)29-23(27)18-6-4-3-5-7-18/h2-13,15H,1,14H2/b26-25+
InChIKeyVMNODTARVFNQEG-OCEACIFDSA-N
MW383.41 g/mol
LogP5.76
Rot. Bonds7

About [5-cyano-2-[(4-prop-2-enoxyphenyl)diazenyl]phenyl] benzoate

[5-cyano-2-[(4-prop-2-enoxyphenyl)diazenyl]phenyl] benzoate (PubChem CID 87986054) has the molecular formula C23H17N3O3 and a molecular weight of 383.41 g/mol. Its IUPAC name is [5-cyano-2-[(4-prop-2-enoxyphenyl)diazenyl]phenyl] benzoate.

Molecular Properties

Compound Name[5-cyano-2-[(4-prop-2-enoxyphenyl)diazenyl]phenyl] benzoate
PubChem CID87986054
Molecular FormulaC23H17N3O3
Molecular Weight383.41 g/mol
Exact Mass383.13
IUPAC Name[5-cyano-2-[(4-prop-2-enoxyphenyl)diazenyl]phenyl] benzoate
SMILESC=CCOc1ccc(/N=N/c2ccc(C#N)cc2OC(=O)c2ccccc2)cc1
InChIInChI=1S/C23H17N3O3/c1-2-14-28-20-11-9-19(10-12-20)25-26-21-13-8-17(16-24)15-22(21)29-23(27)18-6-4-3-5-7-18/h2-13,15H,1,14H2/b26-25+
InChIKeyVMNODTARVFNQEG-OCEACIFDSA-N
XLogP5.76
TPSA84.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.41
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

phenyl 4-[(4-pent-4-enoxyphenyl)diazenyl]benzoate
CID 132515552
[3-(4-butoxybenzoyl)oxy-4-[(4-dodecoxyphenyl)diazenyl]phenyl] 4-butoxybenzoate
CID 102521128
(4-prop-2-enoxyphenyl) 4-prop-2-enoxybenzoate
CID 70257888
4-hydroxybenzonitrile;4-prop-2-enoxybenzoic acid
CID 175377266
[4-[4-cyano-2-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 18979510
4-[[2,4-bis(6-ethenoxyhexoxy)phenyl]diazenyl]benzonitrile
CID 101272937
[3-(4-hexoxybenzoyl)oxy-4-[(4-methylphenyl)diazenyl]phenyl] 4-hexoxybenzoate
CID 101111452
[3-methyl-4-[[4-[(2-methyl-4-phenoxycarbonyloxyphenyl)diazenyl]phenyl]diazenyl]phenyl] benzoate
CID 88760354
[2-[[4-[(4-benzoyloxy-2-methylphenyl)diazenyl]phenyl]diazenyl]phenyl] 4-methoxy-2-methylbenzoate
CID 88760353
[4-(2,2,2-trifluoroethyldiazenyl)phenyl] benzoate
CID 122398247
[4-[(4-pentoxyphenyl)diazenyl]naphthalen-1-yl] 4-heptoxybenzoate
CID 132573524
(2-methyl-4-phenyldiazenylphenyl) 4-octoxybenzoate
CID 102265286

Frequently Asked Questions

What is the IUPAC name of [5-cyano-2-[(4-prop-2-enoxyphenyl)diazenyl]phenyl] benzoate?
The IUPAC name of [5-cyano-2-[(4-prop-2-enoxyphenyl)diazenyl]phenyl] benzoate (CID 87986054) is [5-cyano-2-[(4-prop-2-enoxyphenyl)diazenyl]phenyl] benzoate.
What is the SMILES notation for [5-cyano-2-[(4-prop-2-enoxyphenyl)diazenyl]phenyl] benzoate?
The canonical SMILES for [5-cyano-2-[(4-prop-2-enoxyphenyl)diazenyl]phenyl] benzoate is C=CCOc1ccc(/N=N/c2ccc(C#N)cc2OC(=O)c2ccccc2)cc1.
What is the InChIKey of [5-cyano-2-[(4-prop-2-enoxyphenyl)diazenyl]phenyl] benzoate?
The InChIKey is VMNODTARVFNQEG-OCEACIFDSA-N. The full InChI is InChI=1S/C23H17N3O3/c1-2-14-28-20-11-9-19(10-12-20)25-26-21-13-8-17(16-24)15-22(21)29-23(27)18-6-4-3-5-7-18/h2-13,15H,1,14H2/b26-25+.
What are the key properties of [5-cyano-2-[(4-prop-2-enoxyphenyl)diazenyl]phenyl] benzoate?
[5-cyano-2-[(4-prop-2-enoxyphenyl)diazenyl]phenyl] benzoate has a molecular weight of 383.41 g/mol, XLogP of 5.76, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-cyano-2-[(4-prop-2-enoxyphenyl)diazenyl]phenyl] benzoate is sourced from PubChem (CID 87986054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).