2-[2-[4-[(4-cyanophenyl)diazenyl]phenoxy]ethoxy]ethyl 2-methylprop-2-enoate

C21H21N3O4 — CID 89449619

IUPAC2-[2-[4-[(4-cyanophenyl)diazenyl]phenoxy]ethoxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOCCOc1ccc(/N=N/c2ccc(C#N)cc2)cc1
InChIInChI=1S/C21H21N3O4/c1-16(2)21(25)28-14-12-26-11-13-27-20-9-7-19(8-10-20)24-23-18-5-3-17(15-22)4-6-18/h3-10H,1,11-14H2,2H3/b24-23+
InChIKeyACLJANFUWVDCHS-WCWDXBQESA-N
MW379.42 g/mol
LogP4.49
Rot. Bonds10

About 2-[2-[4-[(4-cyanophenyl)diazenyl]phenoxy]ethoxy]ethyl 2-methylprop-2-enoate

2-[2-[4-[(4-cyanophenyl)diazenyl]phenoxy]ethoxy]ethyl 2-methylprop-2-enoate (PubChem CID 89449619) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is 2-[2-[4-[(4-cyanophenyl)diazenyl]phenoxy]ethoxy]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[2-[4-[(4-cyanophenyl)diazenyl]phenoxy]ethoxy]ethyl 2-methylprop-2-enoate
PubChem CID89449619
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name2-[2-[4-[(4-cyanophenyl)diazenyl]phenoxy]ethoxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOCCOc1ccc(/N=N/c2ccc(C#N)cc2)cc1
InChIInChI=1S/C21H21N3O4/c1-16(2)21(25)28-14-12-26-11-13-27-20-9-7-19(8-10-20)24-23-18-5-3-17(15-22)4-6-18/h3-10H,1,11-14H2,2H3/b24-23+
InChIKeyACLJANFUWVDCHS-WCWDXBQESA-N
XLogP4.49
TPSA93.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2-[4-(4-cyanophenyl)phenoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 102215087
2-[2-cyano-4-[(4-cyanophenyl)diazenyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 22218978
2-[4-[[4-[(2,4-dicyanophenyl)diazenyl]phenyl]carbamoyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 11113587
2-[[4-[(4-cyanophenyl)diazenyl]phenyl]methylamino]ethyl 2-methylprop-2-enoate
CID 87816467
2-[2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 21252575
2-[2-(4-cyanophenyl)pyrimidin-5-yl]oxyethyl 2-methylprop-2-enoate
CID 102068469
6-[4-[(4-pentoxyphenyl)diazenyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 101248287
6-[4-[(4-ethoxyphenyl)diazenyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 101054704
5-[4-[(4-ethoxyphenyl)diazenyl]phenoxy]pentyl 2-methylprop-2-enoate
CID 101466134
[4-[2-(4-cyanophenyl)ethynyl]-2-methylphenyl] 4-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]benzoate
CID 58939391
2-[2-[2-[2-[4-[2-[4-[2-[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 101011934
(4-cyanophenyl) 4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate
CID 102381222

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(4-cyanophenyl)diazenyl]phenoxy]ethoxy]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[2-[4-[(4-cyanophenyl)diazenyl]phenoxy]ethoxy]ethyl 2-methylprop-2-enoate (CID 89449619) is 2-[2-[4-[(4-cyanophenyl)diazenyl]phenoxy]ethoxy]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[2-[4-[(4-cyanophenyl)diazenyl]phenoxy]ethoxy]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[2-[4-[(4-cyanophenyl)diazenyl]phenoxy]ethoxy]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOCCOc1ccc(/N=N/c2ccc(C#N)cc2)cc1.
What is the InChIKey of 2-[2-[4-[(4-cyanophenyl)diazenyl]phenoxy]ethoxy]ethyl 2-methylprop-2-enoate?
The InChIKey is ACLJANFUWVDCHS-WCWDXBQESA-N. The full InChI is InChI=1S/C21H21N3O4/c1-16(2)21(25)28-14-12-26-11-13-27-20-9-7-19(8-10-20)24-23-18-5-3-17(15-22)4-6-18/h3-10H,1,11-14H2,2H3/b24-23+.
What are the key properties of 2-[2-[4-[(4-cyanophenyl)diazenyl]phenoxy]ethoxy]ethyl 2-methylprop-2-enoate?
2-[2-[4-[(4-cyanophenyl)diazenyl]phenoxy]ethoxy]ethyl 2-methylprop-2-enoate has a molecular weight of 379.42 g/mol, XLogP of 4.49, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[(4-cyanophenyl)diazenyl]phenoxy]ethoxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 89449619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).