ethyl 2-[4-[1-cyano-2-(3,4-didodecoxyphenyl)ethenyl]phenoxy]acetate

C43H65NO5 — CID 150845739

IUPACethyl 2-[4-[1-cyano-2-(3,4-didodecoxyphenyl)ethenyl]phenoxy]acetate
SMILESCCCCCCCCCCCCOc1ccc(C=C(C#N)c2ccc(OCC(=O)OCC)cc2)cc1OCCCCCCCCCCCC
InChIInChI=1S/C43H65NO5/c1-4-7-9-11-13-15-17-19-21-23-31-47-41-30-25-37(34-42(41)48-32-24-22-20-18-16-14-12-10-8-5-2)33-39(35-44)38-26-28-40(29-27-38)49-36-43(45)46-6-3/h25-30,33-34H,4-24,31-32,36H2,1-3H3
InChIKeyKOYNVBXGRJOICD-UHFFFAOYSA-N
MW676.00 g/mol
LogP12.29
Rot. Bonds30

About ethyl 2-[4-[1-cyano-2-(3,4-didodecoxyphenyl)ethenyl]phenoxy]acetate

ethyl 2-[4-[1-cyano-2-(3,4-didodecoxyphenyl)ethenyl]phenoxy]acetate (PubChem CID 150845739) has the molecular formula C43H65NO5 and a molecular weight of 676.00 g/mol. Its IUPAC name is ethyl 2-[4-[1-cyano-2-(3,4-didodecoxyphenyl)ethenyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[1-cyano-2-(3,4-didodecoxyphenyl)ethenyl]phenoxy]acetate
PubChem CID150845739
Molecular FormulaC43H65NO5
Molecular Weight676.00 g/mol
Exact Mass675.49
IUPAC Nameethyl 2-[4-[1-cyano-2-(3,4-didodecoxyphenyl)ethenyl]phenoxy]acetate
SMILESCCCCCCCCCCCCOc1ccc(C=C(C#N)c2ccc(OCC(=O)OCC)cc2)cc1OCCCCCCCCCCCC
InChIInChI=1S/C43H65NO5/c1-4-7-9-11-13-15-17-19-21-23-31-47-41-30-25-37(34-42(41)48-32-24-22-20-18-16-14-12-10-8-5-2)33-39(35-44)38-26-28-40(29-27-38)49-36-43(45)46-6-3/h25-30,33-34H,4-24,31-32,36H2,1-3H3
InChIKeyKOYNVBXGRJOICD-UHFFFAOYSA-N
XLogP12.29
TPSA77.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.00
LogP ≤ 512.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[1-cyano-2-(3,4-didodecoxyphenyl)ethenyl]phenoxy]acetohydrazide
CID 152594223
3-(3-ethoxy-4-hexoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 3555034
2-[4-[(Z)-1-cyano-2-(3-dodecoxy-4-methylphenyl)ethenyl]phenoxy]-N-[(E)-(4-methylphenyl)methylideneamino]acetamide
CID 172982944
ethyl (E)-2-cyano-3-(3,4-didecoxyphenyl)prop-2-enoate
CID 170874357
(Z)-2-[4-[6-[4-[(Z)-1-cyano-2-(2,5-diheptoxyphenyl)ethenyl]phenoxy]hexoxy]phenyl]-3-(2,5-diheptoxyphenyl)prop-2-enenitrile
CID 102384877
(Z)-3-[4-[(Z)-2-cyano-2-[4-[(E)-2-(4-ethoxyphenyl)ethenyl]phenyl]ethenyl]-2,5-dioctoxyphenyl]-2-[4-[(E)-2-(4-ethoxyphenyl)ethenyl]phenyl]prop-2-enenitrile
CID 87836593
3-(3,5-dimethoxyphenyl)-2-(4-octoxyphenyl)prop-2-enenitrile
CID 123420265
3-(1,3-benzodioxol-5-yl)-2-(4-undecoxyphenyl)prop-2-enenitrile
CID 123164306
[4-[(E)-2-cyano-2-[4-[(Z)-1-cyano-2-(4-tetradecoxyphenyl)ethenyl]phenyl]ethenyl]phenyl] 3-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxybenzoate
CID 177440858
6-[4-[(Z)-2-cyano-2-(4-hexoxyphenyl)ethenyl]phenoxy]hexyl 3,5-dinitrobenzoate
CID 59839113
2-(4-butoxyphenyl)-3-(4-hexylphenyl)prop-2-enenitrile
CID 54280017
4-[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]butyl 2-methylprop-2-enoate;6-[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]hexyl 2-methylprop-2-enoate;11-[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]undecyl 2-methylprop-2-enoate;8-[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenoxy]octyl 2-methylprop-2-enoate;8-[4-(2-cyano-2-phenylethenyl)-2-methoxyphenoxy]octyl 2-methylprop-2-enoate
CID 173104471

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[1-cyano-2-(3,4-didodecoxyphenyl)ethenyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[4-[1-cyano-2-(3,4-didodecoxyphenyl)ethenyl]phenoxy]acetate (CID 150845739) is ethyl 2-[4-[1-cyano-2-(3,4-didodecoxyphenyl)ethenyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[1-cyano-2-(3,4-didodecoxyphenyl)ethenyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[1-cyano-2-(3,4-didodecoxyphenyl)ethenyl]phenoxy]acetate is CCCCCCCCCCCCOc1ccc(C=C(C#N)c2ccc(OCC(=O)OCC)cc2)cc1OCCCCCCCCCCCC.
What is the InChIKey of ethyl 2-[4-[1-cyano-2-(3,4-didodecoxyphenyl)ethenyl]phenoxy]acetate?
The InChIKey is KOYNVBXGRJOICD-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H65NO5/c1-4-7-9-11-13-15-17-19-21-23-31-47-41-30-25-37(34-42(41)48-32-24-22-20-18-16-14-12-10-8-5-2)33-39(35-44)38-26-28-40(29-27-38)49-36-43(45)46-6-3/h25-30,33-34H,4-24,31-32,36H2,1-3H3.
What are the key properties of ethyl 2-[4-[1-cyano-2-(3,4-didodecoxyphenyl)ethenyl]phenoxy]acetate?
ethyl 2-[4-[1-cyano-2-(3,4-didodecoxyphenyl)ethenyl]phenoxy]acetate has a molecular weight of 676.00 g/mol, XLogP of 12.29, 30 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[1-cyano-2-(3,4-didodecoxyphenyl)ethenyl]phenoxy]acetate is sourced from PubChem (CID 150845739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).