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

C26H29NO6 — CID 89420089

IUPAC6-[4-[(Z)-2-cyano-2-(3,4-dihydroxyphenyl)ethenyl]-2-methoxyphenoxy]hexyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCOc1ccc(/C=C(\C#N)c2ccc(O)c(O)c2)cc1OC
InChIInChI=1S/C26H29NO6/c1-18(2)26(30)33-13-7-5-4-6-12-32-24-11-8-19(15-25(24)31-3)14-21(17-27)20-9-10-22(28)23(29)16-20/h8-11,14-16,28-29H,1,4-7,12-13H2,2-3H3/b21-14+
InChIKeyPIFVIQVHGDEUSM-KGENOOAVSA-N
MW451.52 g/mol
LogP5.23
Rot. Bonds12

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

6-[4-[(Z)-2-cyano-2-(3,4-dihydroxyphenyl)ethenyl]-2-methoxyphenoxy]hexyl 2-methylprop-2-enoate (PubChem CID 89420089) has the molecular formula C26H29NO6 and a molecular weight of 451.52 g/mol. Its IUPAC name is 6-[4-[(Z)-2-cyano-2-(3,4-dihydroxyphenyl)ethenyl]-2-methoxyphenoxy]hexyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name6-[4-[(Z)-2-cyano-2-(3,4-dihydroxyphenyl)ethenyl]-2-methoxyphenoxy]hexyl 2-methylprop-2-enoate
PubChem CID89420089
Molecular FormulaC26H29NO6
Molecular Weight451.52 g/mol
Exact Mass451.20
IUPAC Name6-[4-[(Z)-2-cyano-2-(3,4-dihydroxyphenyl)ethenyl]-2-methoxyphenoxy]hexyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCOc1ccc(/C=C(\C#N)c2ccc(O)c(O)c2)cc1OC
InChIInChI=1S/C26H29NO6/c1-18(2)26(30)33-13-7-5-4-6-12-32-24-11-8-19(15-25(24)31-3)14-21(17-27)20-9-10-22(28)23(29)16-20/h8-11,14-16,28-29H,1,4-7,12-13H2,2-3H3/b21-14+
InChIKeyPIFVIQVHGDEUSM-KGENOOAVSA-N
XLogP5.23
TPSA109.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.52
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 6-[4-[(Z)-2-cyano-2-(3,4-dihydroxyphenyl)ethenyl]-2-methoxyphenoxy]hexyl 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
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-cyano-2-(4-hydroxy-3-propan-2-yloxyphenyl)ethenyl]-2-methoxyphenoxy]undecyl 2-tert-butyl-2,3,3-trimethylbutanoate;ethane
CID 144535462
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
5-[2-[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]ethoxy]-2-methylidenepentanoic acid
CID 91526072

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(Z)-2-cyano-2-(3,4-dihydroxyphenyl)ethenyl]-2-methoxyphenoxy]hexyl 2-methylprop-2-enoate?
The IUPAC name of 6-[4-[(Z)-2-cyano-2-(3,4-dihydroxyphenyl)ethenyl]-2-methoxyphenoxy]hexyl 2-methylprop-2-enoate (CID 89420089) is 6-[4-[(Z)-2-cyano-2-(3,4-dihydroxyphenyl)ethenyl]-2-methoxyphenoxy]hexyl 2-methylprop-2-enoate.
What is the SMILES notation for 6-[4-[(Z)-2-cyano-2-(3,4-dihydroxyphenyl)ethenyl]-2-methoxyphenoxy]hexyl 2-methylprop-2-enoate?
The canonical SMILES for 6-[4-[(Z)-2-cyano-2-(3,4-dihydroxyphenyl)ethenyl]-2-methoxyphenoxy]hexyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCCOc1ccc(/C=C(\C#N)c2ccc(O)c(O)c2)cc1OC.
What is the InChIKey of 6-[4-[(Z)-2-cyano-2-(3,4-dihydroxyphenyl)ethenyl]-2-methoxyphenoxy]hexyl 2-methylprop-2-enoate?
The InChIKey is PIFVIQVHGDEUSM-KGENOOAVSA-N. The full InChI is InChI=1S/C26H29NO6/c1-18(2)26(30)33-13-7-5-4-6-12-32-24-11-8-19(15-25(24)31-3)14-21(17-27)20-9-10-22(28)23(29)16-20/h8-11,14-16,28-29H,1,4-7,12-13H2,2-3H3/b21-14+.
What are the key properties of 6-[4-[(Z)-2-cyano-2-(3,4-dihydroxyphenyl)ethenyl]-2-methoxyphenoxy]hexyl 2-methylprop-2-enoate?
6-[4-[(Z)-2-cyano-2-(3,4-dihydroxyphenyl)ethenyl]-2-methoxyphenoxy]hexyl 2-methylprop-2-enoate has a molecular weight of 451.52 g/mol, XLogP of 5.23, 12 rotatable bonds, 2 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-dihydroxyphenyl)ethenyl]-2-methoxyphenoxy]hexyl 2-methylprop-2-enoate is sourced from PubChem (CID 89420089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).