3-[4-[(E)-2-cyano-2-(4-ethoxyphenyl)-1-isocyanoethenyl]phenoxy]propyl 2-methylprop-2-enoate

C25H24N2O4 — CID 59728726

IUPAC3-[4-[(E)-2-cyano-2-(4-ethoxyphenyl)-1-isocyanoethenyl]phenoxy]propyl 2-methylprop-2-enoate
SMILES[C-]#[N+]/C(=C(/C#N)c1ccc(OCC)cc1)c1ccc(OCCCOC(=O)C(=C)C)cc1
InChIInChI=1S/C25H24N2O4/c1-5-29-21-11-7-19(8-12-21)23(17-26)24(27-4)20-9-13-22(14-10-20)30-15-6-16-31-25(28)18(2)3/h7-14H,2,5-6,15-16H2,1,3H3/b24-23-
InChIKeyFAJYACJEWYAFLE-VHXPQNKSSA-N
MW416.48 g/mol
LogP5.28
Rot. Bonds10

About 3-[4-[(E)-2-cyano-2-(4-ethoxyphenyl)-1-isocyanoethenyl]phenoxy]propyl 2-methylprop-2-enoate

3-[4-[(E)-2-cyano-2-(4-ethoxyphenyl)-1-isocyanoethenyl]phenoxy]propyl 2-methylprop-2-enoate (PubChem CID 59728726) has the molecular formula C25H24N2O4 and a molecular weight of 416.48 g/mol. Its IUPAC name is 3-[4-[(E)-2-cyano-2-(4-ethoxyphenyl)-1-isocyanoethenyl]phenoxy]propyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name3-[4-[(E)-2-cyano-2-(4-ethoxyphenyl)-1-isocyanoethenyl]phenoxy]propyl 2-methylprop-2-enoate
PubChem CID59728726
Molecular FormulaC25H24N2O4
Molecular Weight416.48 g/mol
Exact Mass416.17
IUPAC Name3-[4-[(E)-2-cyano-2-(4-ethoxyphenyl)-1-isocyanoethenyl]phenoxy]propyl 2-methylprop-2-enoate
SMILES[C-]#[N+]/C(=C(/C#N)c1ccc(OCC)cc1)c1ccc(OCCCOC(=O)C(=C)C)cc1
InChIInChI=1S/C25H24N2O4/c1-5-29-21-11-7-19(8-12-21)23(17-26)24(27-4)20-9-13-22(14-10-20)30-15-6-16-31-25(28)18(2)3/h7-14H,2,5-6,15-16H2,1,3H3/b24-23-
InChIKeyFAJYACJEWYAFLE-VHXPQNKSSA-N
XLogP5.28
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.48
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(4-cyanophenyl) 4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate
CID 102381222
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-[4-[2-[4-[4-(2-methylprop-2-enoyloxy)butoxy]phenyl]ethynyl]phenoxy]butyl 2-methylprop-2-enoate
CID 58987347
ethane;4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoic acid
CID 145290925
methyl 4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate
CID 58785408
6-bromohexyl prop-2-enoate;6-[4-[(E)-2-cyano-1-isocyano-2-(4-methoxyphenyl)ethenyl]phenoxy]hexyl prop-2-enoate;(E)-3-(4-hydroxyphenyl)-3-isocyano-2-(4-methoxyphenyl)prop-2-enenitrile;methane
CID 158665211
3-[4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]sulfanylphenoxy]propyl 2-methylprop-2-enoate
CID 59739169
5-[4-[4-[5-(2-methylprop-2-enoyloxy)pentoxy]phenyl]phenoxy]pentyl 2-methylprop-2-enoate
CID 118286214
(4-butoxyphenyl) 4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoate
CID 122403245
4-aminobenzonitrile;4-[8-(2-methylprop-2-enoyloxy)octoxy]benzoic acid
CID 70363951
[4-[10-(2-methylprop-2-enoyloxy)decoxy]phenyl] 4-hexoxybenzoate
CID 102272400

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-2-cyano-2-(4-ethoxyphenyl)-1-isocyanoethenyl]phenoxy]propyl 2-methylprop-2-enoate?
The IUPAC name of 3-[4-[(E)-2-cyano-2-(4-ethoxyphenyl)-1-isocyanoethenyl]phenoxy]propyl 2-methylprop-2-enoate (CID 59728726) is 3-[4-[(E)-2-cyano-2-(4-ethoxyphenyl)-1-isocyanoethenyl]phenoxy]propyl 2-methylprop-2-enoate.
What is the SMILES notation for 3-[4-[(E)-2-cyano-2-(4-ethoxyphenyl)-1-isocyanoethenyl]phenoxy]propyl 2-methylprop-2-enoate?
The canonical SMILES for 3-[4-[(E)-2-cyano-2-(4-ethoxyphenyl)-1-isocyanoethenyl]phenoxy]propyl 2-methylprop-2-enoate is [C-]#[N+]/C(=C(/C#N)c1ccc(OCC)cc1)c1ccc(OCCCOC(=O)C(=C)C)cc1.
What is the InChIKey of 3-[4-[(E)-2-cyano-2-(4-ethoxyphenyl)-1-isocyanoethenyl]phenoxy]propyl 2-methylprop-2-enoate?
The InChIKey is FAJYACJEWYAFLE-VHXPQNKSSA-N. The full InChI is InChI=1S/C25H24N2O4/c1-5-29-21-11-7-19(8-12-21)23(17-26)24(27-4)20-9-13-22(14-10-20)30-15-6-16-31-25(28)18(2)3/h7-14H,2,5-6,15-16H2,1,3H3/b24-23-.
What are the key properties of 3-[4-[(E)-2-cyano-2-(4-ethoxyphenyl)-1-isocyanoethenyl]phenoxy]propyl 2-methylprop-2-enoate?
3-[4-[(E)-2-cyano-2-(4-ethoxyphenyl)-1-isocyanoethenyl]phenoxy]propyl 2-methylprop-2-enoate has a molecular weight of 416.48 g/mol, XLogP of 5.28, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E)-2-cyano-2-(4-ethoxyphenyl)-1-isocyanoethenyl]phenoxy]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 59728726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).