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

C23H25NO5 — CID 102215087

IUPAC2-[2-[2-[4-(4-cyanophenyl)phenoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOCCOCCOc1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C23H25NO5/c1-18(2)23(25)29-16-14-27-12-11-26-13-15-28-22-9-7-21(8-10-22)20-5-3-19(17-24)4-6-20/h3-10H,1,11-16H2,2H3
InChIKeyLWSHGTSHRBNLOF-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.76
Rot. Bonds12

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

2-[2-[2-[4-(4-cyanophenyl)phenoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate (PubChem CID 102215087) has the molecular formula C23H25NO5 and a molecular weight of 395.46 g/mol. Its IUPAC name is 2-[2-[2-[4-(4-cyanophenyl)phenoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[2-[2-[4-(4-cyanophenyl)phenoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
PubChem CID102215087
Molecular FormulaC23H25NO5
Molecular Weight395.46 g/mol
Exact Mass395.17
IUPAC Name2-[2-[2-[4-(4-cyanophenyl)phenoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOCCOCCOc1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C23H25NO5/c1-18(2)23(25)29-16-14-27-12-11-26-13-15-28-22-9-7-21(8-10-22)20-5-3-19(17-24)4-6-20/h3-10H,1,11-16H2,2H3
InChIKeyLWSHGTSHRBNLOF-UHFFFAOYSA-N
XLogP3.76
TPSA77.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-[4-[(4-cyanophenyl)diazenyl]phenoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 89449619
2-[2-(4-cyanophenyl)pyrimidin-5-yl]oxyethyl 2-methylprop-2-enoate
CID 102068469
2-[4-[4-(2-propanoyloxyethoxy)phenyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 163508715
2-[2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 21252575
[4-[2-(4-cyanophenyl)ethynyl]-2-methylphenyl] 4-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]benzoate
CID 58939391
5-[4-[4-[5-(2-methylprop-2-enoyloxy)pentoxy]phenyl]phenoxy]pentyl 2-methylprop-2-enoate
CID 118286214
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
2-[2-[3-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]phenoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 118333861
2-[3-[4-[4-(2-methylprop-2-enoxy)phenyl]phenyl]-5-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate
CID 134527307
4-aminobenzonitrile;4-[8-(2-methylprop-2-enoyloxy)octoxy]benzoic acid
CID 70363951
4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzonitrile
CID 177395107

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[4-(4-cyanophenyl)phenoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[2-[2-[4-(4-cyanophenyl)phenoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate (CID 102215087) is 2-[2-[2-[4-(4-cyanophenyl)phenoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[2-[2-[4-(4-cyanophenyl)phenoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[2-[2-[4-(4-cyanophenyl)phenoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOCCOCCOc1ccc(-c2ccc(C#N)cc2)cc1.
What is the InChIKey of 2-[2-[2-[4-(4-cyanophenyl)phenoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate?
The InChIKey is LWSHGTSHRBNLOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO5/c1-18(2)23(25)29-16-14-27-12-11-26-13-15-28-22-9-7-21(8-10-22)20-5-3-19(17-24)4-6-20/h3-10H,1,11-16H2,2H3.
What are the key properties of 2-[2-[2-[4-(4-cyanophenyl)phenoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate?
2-[2-[2-[4-(4-cyanophenyl)phenoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate has a molecular weight of 395.46 g/mol, XLogP of 3.76, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[4-(4-cyanophenyl)phenoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 102215087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).