sodium (Z)-2-(3,4-dimethoxyphenyl)-3-(4-hydroxyphenyl)prop-2-enenitrile

C17H15NNaO3+ — CID 23089833

IUPACsodium (Z)-2-(3,4-dimethoxyphenyl)-3-(4-hydroxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(/C(C#N)=C/c2ccc(O)cc2)cc1OC.[Na+]
InChIInChI=1S/C17H15NO3.Na/c1-20-16-8-5-13(10-17(16)21-2)14(11-18)9-12-3-6-15(19)7-4-12;/h3-10,19H,1-2H3;/q;+1/b14-9+;
InChIKeyHCKIQCYITNCKAA-KYIGKLDSSA-N
MW304.30 g/mol
LogP0.48
Rot. Bonds4

About sodium (Z)-2-(3,4-dimethoxyphenyl)-3-(4-hydroxyphenyl)prop-2-enenitrile

sodium (Z)-2-(3,4-dimethoxyphenyl)-3-(4-hydroxyphenyl)prop-2-enenitrile (PubChem CID 23089833) has the molecular formula C17H15NNaO3+ and a molecular weight of 304.30 g/mol. Its IUPAC name is sodium (Z)-2-(3,4-dimethoxyphenyl)-3-(4-hydroxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Namesodium (Z)-2-(3,4-dimethoxyphenyl)-3-(4-hydroxyphenyl)prop-2-enenitrile
PubChem CID23089833
Molecular FormulaC17H15NNaO3+
Molecular Weight304.30 g/mol
Exact Mass304.09
IUPAC Namesodium (Z)-2-(3,4-dimethoxyphenyl)-3-(4-hydroxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(/C(C#N)=C/c2ccc(O)cc2)cc1OC.[Na+]
InChIInChI=1S/C17H15NO3.Na/c1-20-16-8-5-13(10-17(16)21-2)14(11-18)9-12-3-6-15(19)7-4-12;/h3-10,19H,1-2H3;/q;+1/b14-9+;
InChIKeyHCKIQCYITNCKAA-KYIGKLDSSA-N
XLogP0.48
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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]benzonitrile
CID 10401953
[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-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate
CID 69272257
3-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)prop-2-enenitrile
CID 2966659
(Z)-3-(3-bromophenyl)-2-(3,4-dimethoxyphenyl)prop-2-enenitrile
CID 870519
4-O-[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 1-O-methyl butanedioate
CID 69270180
(E)-2-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)prop-2-enenitrile
CID 102248892
2-[4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenoxy]butanoic acid
CID 69273149
(Z)-3-(3,4-dimethoxyphenyl)-2-pyridin-4-ylprop-2-enenitrile
CID 132529297
(E)-2-(3-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile
CID 124582758
[4-[(E)-2-cyano-2-phenylethenyl]phenyl] 3,4-dimethoxybenzoate
CID 39112650

Frequently Asked Questions

What is the IUPAC name of sodium (Z)-2-(3,4-dimethoxyphenyl)-3-(4-hydroxyphenyl)prop-2-enenitrile?
The IUPAC name of sodium (Z)-2-(3,4-dimethoxyphenyl)-3-(4-hydroxyphenyl)prop-2-enenitrile (CID 23089833) is sodium (Z)-2-(3,4-dimethoxyphenyl)-3-(4-hydroxyphenyl)prop-2-enenitrile.
What is the SMILES notation for sodium (Z)-2-(3,4-dimethoxyphenyl)-3-(4-hydroxyphenyl)prop-2-enenitrile?
The canonical SMILES for sodium (Z)-2-(3,4-dimethoxyphenyl)-3-(4-hydroxyphenyl)prop-2-enenitrile is COc1ccc(/C(C#N)=C/c2ccc(O)cc2)cc1OC.[Na+].
What is the InChIKey of sodium (Z)-2-(3,4-dimethoxyphenyl)-3-(4-hydroxyphenyl)prop-2-enenitrile?
The InChIKey is HCKIQCYITNCKAA-KYIGKLDSSA-N. The full InChI is InChI=1S/C17H15NO3.Na/c1-20-16-8-5-13(10-17(16)21-2)14(11-18)9-12-3-6-15(19)7-4-12;/h3-10,19H,1-2H3;/q;+1/b14-9+;.
What are the key properties of sodium (Z)-2-(3,4-dimethoxyphenyl)-3-(4-hydroxyphenyl)prop-2-enenitrile?
sodium (Z)-2-(3,4-dimethoxyphenyl)-3-(4-hydroxyphenyl)prop-2-enenitrile has a molecular weight of 304.30 g/mol, XLogP of 0.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (Z)-2-(3,4-dimethoxyphenyl)-3-(4-hydroxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 23089833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).