5-[2-[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]ethoxy]-2-methylidenepentanoic acid

C26H29NO7 — CID 91526072

IUPAC5-[2-[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]ethoxy]-2-methylidenepentanoic acid
SMILESC=C(CCCOCCOc1ccc(C=C(C#N)c2ccc(OC)c(OC)c2)cc1OC)C(=O)O
InChIInChI=1S/C26H29NO7/c1-18(26(28)29)6-5-11-33-12-13-34-23-9-7-19(15-24(23)31-3)14-21(17-27)20-8-10-22(30-2)25(16-20)32-4/h7-10,14-16H,1,5-6,11-13H2,2-4H3,(H,28,29)
InChIKeyWZDKCAHAKMLSLQ-UHFFFAOYSA-N
MW467.52 g/mol
LogP4.59
Rot. Bonds14

About 5-[2-[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]ethoxy]-2-methylidenepentanoic acid

5-[2-[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]ethoxy]-2-methylidenepentanoic acid (PubChem CID 91526072) has the molecular formula C26H29NO7 and a molecular weight of 467.52 g/mol. Its IUPAC name is 5-[2-[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]ethoxy]-2-methylidenepentanoic acid.

Molecular Properties

Compound Name5-[2-[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]ethoxy]-2-methylidenepentanoic acid
PubChem CID91526072
Molecular FormulaC26H29NO7
Molecular Weight467.52 g/mol
Exact Mass467.19
IUPAC Name5-[2-[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]ethoxy]-2-methylidenepentanoic acid
SMILESC=C(CCCOCCOc1ccc(C=C(C#N)c2ccc(OC)c(OC)c2)cc1OC)C(=O)O
InChIInChI=1S/C26H29NO7/c1-18(26(28)29)6-5-11-33-12-13-34-23-9-7-19(15-24(23)31-3)14-21(17-27)20-8-10-22(30-2)25(16-20)32-4/h7-10,14-16H,1,5-6,11-13H2,2-4H3,(H,28,29)
InChIKeyWZDKCAHAKMLSLQ-UHFFFAOYSA-N
XLogP4.59
TPSA107.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 54.59
H-Bond Donors ≤ 51
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'}

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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
4-[4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]butyl 2,2-dimethylbutanoate
CID 59839096
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-[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
6-[4-[(Z)-2-cyano-2-(3,4-dihydroxyphenyl)ethenyl]-2-methoxyphenoxy]hexyl 2-methylprop-2-enoate
CID 89420089
(E)-3-[3-methoxy-4-(2-phenoxyethoxy)phenyl]-2-phenylprop-2-enenitrile
CID 7126688
11-[4-[2-cyano-2-[3,4-di(propan-2-yloxy)phenyl]ethenyl]-2-methoxyphenoxy]undecyl 2-methylprop-2-enoate
CID 123810925
2-(3,4-dimethoxyphenyl)-3-[4-(2-phenoxyethoxy)phenyl]prop-2-enenitrile
CID 4296561
8-[4-[2-cyano-2-(3,4,5-trimethoxyphenyl)ethenyl]-2-methoxyphenoxy]octyl 2-methylprop-2-enoate
CID 69129585
(Z)-2-(3,4-dimethoxyphenyl)-3-[3-(2-methoxyethoxymethoxy)-4-nitrophenyl]prop-2-enenitrile
CID 69269658
2-[4-[(Z)-2-cyano-2-(4-methylphenyl)ethenyl]-2-methoxyphenoxy]acetamide
CID 955026
2-[4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenoxy]butanoic acid
CID 69273149

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]ethoxy]-2-methylidenepentanoic acid?
The IUPAC name of 5-[2-[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]ethoxy]-2-methylidenepentanoic acid (CID 91526072) is 5-[2-[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]ethoxy]-2-methylidenepentanoic acid.
What is the SMILES notation for 5-[2-[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]ethoxy]-2-methylidenepentanoic acid?
The canonical SMILES for 5-[2-[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]ethoxy]-2-methylidenepentanoic acid is C=C(CCCOCCOc1ccc(C=C(C#N)c2ccc(OC)c(OC)c2)cc1OC)C(=O)O.
What is the InChIKey of 5-[2-[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]ethoxy]-2-methylidenepentanoic acid?
The InChIKey is WZDKCAHAKMLSLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO7/c1-18(26(28)29)6-5-11-33-12-13-34-23-9-7-19(15-24(23)31-3)14-21(17-27)20-8-10-22(30-2)25(16-20)32-4/h7-10,14-16H,1,5-6,11-13H2,2-4H3,(H,28,29).
What are the key properties of 5-[2-[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]ethoxy]-2-methylidenepentanoic acid?
5-[2-[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]ethoxy]-2-methylidenepentanoic acid has a molecular weight of 467.52 g/mol, XLogP of 4.59, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]ethoxy]-2-methylidenepentanoic acid is sourced from PubChem (CID 91526072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).