8-[4-[2-cyano-2-(3,4,5-trimethoxyphenyl)ethenyl]-2-methoxyphenoxy]octyl 2-methylprop-2-enoate

C31H39NO7 — CID 69129585

IUPAC8-[4-[2-cyano-2-(3,4,5-trimethoxyphenyl)ethenyl]-2-methoxyphenoxy]octyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCCCOc1ccc(C=C(C#N)c2cc(OC)c(OC)c(OC)c2)cc1OC
InChIInChI=1S/C31H39NO7/c1-22(2)31(33)39-16-12-10-8-7-9-11-15-38-26-14-13-23(18-27(26)34-3)17-25(21-32)24-19-28(35-4)30(37-6)29(20-24)36-5/h13-14,17-20H,1,7-12,15-16H2,2-6H3
InChIKeyJMTXUGGKZMSXOH-UHFFFAOYSA-N
MW537.65 g/mol
LogP6.62
Rot. Bonds17

About 8-[4-[2-cyano-2-(3,4,5-trimethoxyphenyl)ethenyl]-2-methoxyphenoxy]octyl 2-methylprop-2-enoate

8-[4-[2-cyano-2-(3,4,5-trimethoxyphenyl)ethenyl]-2-methoxyphenoxy]octyl 2-methylprop-2-enoate (PubChem CID 69129585) has the molecular formula C31H39NO7 and a molecular weight of 537.65 g/mol. Its IUPAC name is 8-[4-[2-cyano-2-(3,4,5-trimethoxyphenyl)ethenyl]-2-methoxyphenoxy]octyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name8-[4-[2-cyano-2-(3,4,5-trimethoxyphenyl)ethenyl]-2-methoxyphenoxy]octyl 2-methylprop-2-enoate
PubChem CID69129585
Molecular FormulaC31H39NO7
Molecular Weight537.65 g/mol
Exact Mass537.27
IUPAC Name8-[4-[2-cyano-2-(3,4,5-trimethoxyphenyl)ethenyl]-2-methoxyphenoxy]octyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCCCOc1ccc(C=C(C#N)c2cc(OC)c(OC)c(OC)c2)cc1OC
InChIInChI=1S/C31H39NO7/c1-22(2)31(33)39-16-12-10-8-7-9-11-15-38-26-14-13-23(18-27(26)34-3)17-25(21-32)24-19-28(35-4)30(37-6)29(20-24)36-5/h13-14,17-20H,1,7-12,15-16H2,2-6H3
InChIKeyJMTXUGGKZMSXOH-UHFFFAOYSA-N
XLogP6.62
TPSA96.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.65
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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'}

Analyze 8-[4-[2-cyano-2-(3,4,5-trimethoxyphenyl)ethenyl]-2-methoxyphenoxy]octyl 2-methylprop-2-enoate with MolForge

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Related Compounds

6-[4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]hexyl 2-methylprop-2-enoate
CID 69129946
6-[4-[(Z)-2-cyano-2-(3,4-dihydroxyphenyl)ethenyl]-2-methoxyphenoxy]hexyl 2-methylprop-2-enoate
CID 89420089
11-[4-[2-cyano-2-[3,4-di(propan-2-yloxy)phenyl]ethenyl]-2-methoxyphenoxy]undecyl 2-methylprop-2-enoate
CID 123810925
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
11-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-2-methoxyphenoxy]undecyl 2-methylprop-2-enoate
CID 90271439
11-[4-[(Z)-2-cyano-2-(3,4,5-trimethoxyphenyl)ethenyl]-2-methoxyphenoxy]undecyl 2,4,4-trimethyl-2-propan-2-ylpentanoate
CID 144535523
1-[2-[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]ethoxy]ethyl 2-methylprop-2-enoate;2-[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]ethyl 2-methylprop-2-enoate
CID 68721467
6-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-2-cyanoethenyl]-2,6-dimethoxyphenoxy]hexyl 2-methylprop-2-enoate
CID 89415547
4-[4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]butyl 2,2-dimethylbutanoate
CID 59839096
11-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-2-(hydroxymethyl)phenoxy]undecyl 2-methylprop-2-enoate
CID 90277023
12-[4-(2-cyano-2-naphthalen-2-ylethenyl)phenoxy]dodecyl 2-methylprop-2-enoate
CID 72575313
7-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxyheptyl 2-methylprop-2-enoate
CID 69118218

Frequently Asked Questions

What is the IUPAC name of 8-[4-[2-cyano-2-(3,4,5-trimethoxyphenyl)ethenyl]-2-methoxyphenoxy]octyl 2-methylprop-2-enoate?
The IUPAC name of 8-[4-[2-cyano-2-(3,4,5-trimethoxyphenyl)ethenyl]-2-methoxyphenoxy]octyl 2-methylprop-2-enoate (CID 69129585) is 8-[4-[2-cyano-2-(3,4,5-trimethoxyphenyl)ethenyl]-2-methoxyphenoxy]octyl 2-methylprop-2-enoate.
What is the SMILES notation for 8-[4-[2-cyano-2-(3,4,5-trimethoxyphenyl)ethenyl]-2-methoxyphenoxy]octyl 2-methylprop-2-enoate?
The canonical SMILES for 8-[4-[2-cyano-2-(3,4,5-trimethoxyphenyl)ethenyl]-2-methoxyphenoxy]octyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCCCCOc1ccc(C=C(C#N)c2cc(OC)c(OC)c(OC)c2)cc1OC.
What is the InChIKey of 8-[4-[2-cyano-2-(3,4,5-trimethoxyphenyl)ethenyl]-2-methoxyphenoxy]octyl 2-methylprop-2-enoate?
The InChIKey is JMTXUGGKZMSXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39NO7/c1-22(2)31(33)39-16-12-10-8-7-9-11-15-38-26-14-13-23(18-27(26)34-3)17-25(21-32)24-19-28(35-4)30(37-6)29(20-24)36-5/h13-14,17-20H,1,7-12,15-16H2,2-6H3.
What are the key properties of 8-[4-[2-cyano-2-(3,4,5-trimethoxyphenyl)ethenyl]-2-methoxyphenoxy]octyl 2-methylprop-2-enoate?
8-[4-[2-cyano-2-(3,4,5-trimethoxyphenyl)ethenyl]-2-methoxyphenoxy]octyl 2-methylprop-2-enoate has a molecular weight of 537.65 g/mol, XLogP of 6.62, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[2-cyano-2-(3,4,5-trimethoxyphenyl)ethenyl]-2-methoxyphenoxy]octyl 2-methylprop-2-enoate is sourced from PubChem (CID 69129585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).