2-[4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenoxy]butanoic acid

C21H21NO5 — CID 69273149

IUPAC2-[4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenoxy]butanoic acid
SMILESCCC(Oc1ccc(/C=C(\C#N)c2ccc(OC)c(OC)c2)cc1)C(=O)O
InChIInChI=1S/C21H21NO5/c1-4-18(21(23)24)27-17-8-5-14(6-9-17)11-16(13-22)15-7-10-19(25-2)20(12-15)26-3/h5-12,18H,4H2,1-3H3,(H,23,24)/b16-11+
InChIKeyRUMGXBXSINBRCD-LFIBNONCSA-N
MW367.40 g/mol
LogP4.01
Rot. Bonds8

About 2-[4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenoxy]butanoic acid

2-[4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenoxy]butanoic acid (PubChem CID 69273149) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is 2-[4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name2-[4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenoxy]butanoic acid
PubChem CID69273149
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Name2-[4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenoxy]butanoic acid
SMILESCCC(Oc1ccc(/C=C(\C#N)c2ccc(OC)c(OC)c2)cc1)C(=O)O
InChIInChI=1S/C21H21NO5/c1-4-18(21(23)24)27-17-8-5-14(6-9-17)11-16(13-22)15-7-10-19(25-2)20(12-15)26-3/h5-12,18H,4H2,1-3H3,(H,23,24)/b16-11+
InChIKeyRUMGXBXSINBRCD-LFIBNONCSA-N
XLogP4.01
TPSA88.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] acetate
CID 10041861
2-(3,4-dimethoxyphenyl)-3-[4-(2-phenoxyethoxy)phenyl]prop-2-enenitrile
CID 4296561
4-O-[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 1-O-methyl butanedioate
CID 69270180
[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate
CID 69272257
[4-[(E)-2-cyano-2-phenylethenyl]phenyl] 3,4-dimethoxybenzoate
CID 39112650
4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]benzonitrile
CID 10401953
sodium (Z)-2-(3,4-dimethoxyphenyl)-3-(4-hydroxyphenyl)prop-2-enenitrile
CID 23089833
(2S)-2-[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenoxy]propanoic acid
CID 126026939
[4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] adamantane-1-carboxylate
CID 39113804
[4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 3,5-dinitrobenzoate
CID 39113784
[4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenyl] 2-(3-methoxyphenoxy)acetate
CID 39114524
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 2-[4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenoxy]butanoic acid?
The IUPAC name of 2-[4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenoxy]butanoic acid (CID 69273149) is 2-[4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenoxy]butanoic acid.
What is the SMILES notation for 2-[4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenoxy]butanoic acid?
The canonical SMILES for 2-[4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenoxy]butanoic acid is CCC(Oc1ccc(/C=C(\C#N)c2ccc(OC)c(OC)c2)cc1)C(=O)O.
What is the InChIKey of 2-[4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenoxy]butanoic acid?
The InChIKey is RUMGXBXSINBRCD-LFIBNONCSA-N. The full InChI is InChI=1S/C21H21NO5/c1-4-18(21(23)24)27-17-8-5-14(6-9-17)11-16(13-22)15-7-10-19(25-2)20(12-15)26-3/h5-12,18H,4H2,1-3H3,(H,23,24)/b16-11+.
What are the key properties of 2-[4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenoxy]butanoic acid?
2-[4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenoxy]butanoic acid has a molecular weight of 367.40 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenoxy]butanoic acid is sourced from PubChem (CID 69273149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).