6-[4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]hexyl 2-methylprop-2-enoate

C28H33NO6 — CID 69129946

IUPAC6-[4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]hexyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCOc1ccc(/C=C(\C#N)c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C28H33NO6/c1-20(2)28(30)35-15-9-7-6-8-14-34-25-12-10-21(17-26(25)32-4)16-23(19-29)22-11-13-24(31-3)27(18-22)33-5/h10-13,16-18H,1,6-9,14-15H2,2-5H3/b23-16+
InChIKeySVAKQOYTKUGEOD-XQNSMLJCSA-N
MW479.57 g/mol
LogP5.84
Rot. Bonds14

About 6-[4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]hexyl 2-methylprop-2-enoate

6-[4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]hexyl 2-methylprop-2-enoate (PubChem CID 69129946) has the molecular formula C28H33NO6 and a molecular weight of 479.57 g/mol. Its IUPAC name is 6-[4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]hexyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name6-[4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]hexyl 2-methylprop-2-enoate
PubChem CID69129946
Molecular FormulaC28H33NO6
Molecular Weight479.57 g/mol
Exact Mass479.23
IUPAC Name6-[4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]hexyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCOc1ccc(/C=C(\C#N)c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C28H33NO6/c1-20(2)28(30)35-15-9-7-6-8-14-34-25-12-10-21(17-26(25)32-4)16-23(19-29)22-11-13-24(31-3)27(18-22)33-5/h10-13,16-18H,1,6-9,14-15H2,2-5H3/b23-16+
InChIKeySVAKQOYTKUGEOD-XQNSMLJCSA-N
XLogP5.84
TPSA87.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.57
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 6-[4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]hexyl 2-methylprop-2-enoate with MolForge

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Related Compounds

6-[4-[(Z)-2-cyano-2-(3,4-dihydroxyphenyl)ethenyl]-2-methoxyphenoxy]hexyl 2-methylprop-2-enoate
CID 89420089
8-[4-[2-cyano-2-(3,4,5-trimethoxyphenyl)ethenyl]-2-methoxyphenoxy]octyl 2-methylprop-2-enoate
CID 69129585
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
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
4-[4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]butyl 2,2-dimethylbutanoate
CID 59839096
6-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-2-cyanoethenyl]-2,6-dimethoxyphenoxy]hexyl 2-methylprop-2-enoate
CID 89415547
11-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-2-(hydroxymethyl)phenoxy]undecyl 2-methylprop-2-enoate
CID 90277023
5-[2-[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]ethoxy]-2-methylidenepentanoic acid
CID 91526072
12-[4-(2-cyano-2-naphthalen-2-ylethenyl)phenoxy]dodecyl 2-methylprop-2-enoate
CID 72575313
11-[4-[(Z)-2-cyano-2-(4-hydroxy-3-propan-2-yloxyphenyl)ethenyl]-2-methoxyphenoxy]undecyl 2-tert-butyl-2,3,3-trimethylbutanoate;ethane
CID 144535462

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]hexyl 2-methylprop-2-enoate?
The IUPAC name of 6-[4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]hexyl 2-methylprop-2-enoate (CID 69129946) is 6-[4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]hexyl 2-methylprop-2-enoate.
What is the SMILES notation for 6-[4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]hexyl 2-methylprop-2-enoate?
The canonical SMILES for 6-[4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]hexyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCCOc1ccc(/C=C(\C#N)c2ccc(OC)c(OC)c2)cc1OC.
What is the InChIKey of 6-[4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]hexyl 2-methylprop-2-enoate?
The InChIKey is SVAKQOYTKUGEOD-XQNSMLJCSA-N. The full InChI is InChI=1S/C28H33NO6/c1-20(2)28(30)35-15-9-7-6-8-14-34-25-12-10-21(17-26(25)32-4)16-23(19-29)22-11-13-24(31-3)27(18-22)33-5/h10-13,16-18H,1,6-9,14-15H2,2-5H3/b23-16+.
What are the key properties of 6-[4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]hexyl 2-methylprop-2-enoate?
6-[4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]hexyl 2-methylprop-2-enoate has a molecular weight of 479.57 g/mol, XLogP of 5.84, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]hexyl 2-methylprop-2-enoate is sourced from PubChem (CID 69129946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).