sodium (Z)-3-(3,5-dimethylphenyl)-2-(4-hydroxyphenyl)prop-2-enoate

C17H15NaO3 — CID 59094739

IUPACsodium (Z)-3-(3,5-dimethylphenyl)-2-(4-hydroxyphenyl)prop-2-enoate
SMILESCc1cc(C)cc(/C=C(\C(=O)[O-])c2ccc(O)cc2)c1.[Na+]
InChIInChI=1S/C17H16O3.Na/c1-11-7-12(2)9-13(8-11)10-16(17(19)20)14-3-5-15(18)6-4-14;/h3-10,18H,1-2H3,(H,19,20);/q;+1/p-1/b16-10-;
InChIKeyPJTRZXZYNWJIBT-HYMQDMCPSA-M
MW290.29 g/mol
LogP-0.70
Rot. Bonds3

About sodium (Z)-3-(3,5-dimethylphenyl)-2-(4-hydroxyphenyl)prop-2-enoate

sodium (Z)-3-(3,5-dimethylphenyl)-2-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 59094739) has the molecular formula C17H15NaO3 and a molecular weight of 290.29 g/mol. Its IUPAC name is sodium (Z)-3-(3,5-dimethylphenyl)-2-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Namesodium (Z)-3-(3,5-dimethylphenyl)-2-(4-hydroxyphenyl)prop-2-enoate
PubChem CID59094739
Molecular FormulaC17H15NaO3
Molecular Weight290.29 g/mol
Exact Mass290.09
IUPAC Namesodium (Z)-3-(3,5-dimethylphenyl)-2-(4-hydroxyphenyl)prop-2-enoate
SMILESCc1cc(C)cc(/C=C(\C(=O)[O-])c2ccc(O)cc2)c1.[Na+]
InChIInChI=1S/C17H16O3.Na/c1-11-7-12(2)9-13(8-11)10-16(17(19)20)14-3-5-15(18)6-4-14;/h3-10,18H,1-2H3,(H,19,20);/q;+1/p-1/b16-10-;
InChIKeyPJTRZXZYNWJIBT-HYMQDMCPSA-M
XLogP-0.70
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 5-0.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium (Z)-3-(3,5-dimethylphenyl)-2-(4-hydroxyphenyl)prop-2-enoate?
The IUPAC name of sodium (Z)-3-(3,5-dimethylphenyl)-2-(4-hydroxyphenyl)prop-2-enoate (CID 59094739) is sodium (Z)-3-(3,5-dimethylphenyl)-2-(4-hydroxyphenyl)prop-2-enoate.
What is the SMILES notation for sodium (Z)-3-(3,5-dimethylphenyl)-2-(4-hydroxyphenyl)prop-2-enoate?
The canonical SMILES for sodium (Z)-3-(3,5-dimethylphenyl)-2-(4-hydroxyphenyl)prop-2-enoate is Cc1cc(C)cc(/C=C(\C(=O)[O-])c2ccc(O)cc2)c1.[Na+].
What is the InChIKey of sodium (Z)-3-(3,5-dimethylphenyl)-2-(4-hydroxyphenyl)prop-2-enoate?
The InChIKey is PJTRZXZYNWJIBT-HYMQDMCPSA-M. The full InChI is InChI=1S/C17H16O3.Na/c1-11-7-12(2)9-13(8-11)10-16(17(19)20)14-3-5-15(18)6-4-14;/h3-10,18H,1-2H3,(H,19,20);/q;+1/p-1/b16-10-;.
What are the key properties of sodium (Z)-3-(3,5-dimethylphenyl)-2-(4-hydroxyphenyl)prop-2-enoate?
sodium (Z)-3-(3,5-dimethylphenyl)-2-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 290.29 g/mol, XLogP of -0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (Z)-3-(3,5-dimethylphenyl)-2-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 59094739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).