ethyl 3-[4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]pyridin-1-ium-1-yl]-2-oxopropanoate

C18H18NO5+ — CID 22381083

IUPACethyl 3-[4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]pyridin-1-ium-1-yl]-2-oxopropanoate
SMILESCCOC(=O)C(=O)C[n+]1ccc(/C=C/c2ccc(O)c(O)c2)cc1
InChIInChI=1S/C18H17NO5/c1-2-24-18(23)17(22)12-19-9-7-13(8-10-19)3-4-14-5-6-15(20)16(21)11-14/h3-11,21H,2,12H2,1H3/p+1
InChIKeyZIHKLWFGBKTLRP-UHFFFAOYSA-O
MW328.34 g/mol
LogP1.69
Rot. Bonds6

About ethyl 3-[4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]pyridin-1-ium-1-yl]-2-oxopropanoate

ethyl 3-[4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]pyridin-1-ium-1-yl]-2-oxopropanoate (PubChem CID 22381083) has the molecular formula C18H18NO5+ and a molecular weight of 328.34 g/mol. Its IUPAC name is ethyl 3-[4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]pyridin-1-ium-1-yl]-2-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]pyridin-1-ium-1-yl]-2-oxopropanoate
PubChem CID22381083
Molecular FormulaC18H18NO5+
Molecular Weight328.34 g/mol
Exact Mass328.12
IUPAC Nameethyl 3-[4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]pyridin-1-ium-1-yl]-2-oxopropanoate
SMILESCCOC(=O)C(=O)C[n+]1ccc(/C=C/c2ccc(O)c(O)c2)cc1
InChIInChI=1S/C18H17NO5/c1-2-24-18(23)17(22)12-19-9-7-13(8-10-19)3-4-14-5-6-15(20)16(21)11-14/h3-11,21H,2,12H2,1H3/p+1
InChIKeyZIHKLWFGBKTLRP-UHFFFAOYSA-O
XLogP1.69
TPSA87.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.34
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]pyridin-1-ium-1-yl]-2-oxopropanoic acid
CID 22381076
ethyl 3-[2-(3,4-dihydroxyphenyl)ethenyl]benzoate
CID 68979803
4-[(E)-2-[4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]phenyl]ethenyl]benzene-1,2-diol
CID 71680339
methyl 4-[2-[4-[2-(3,4-dihydroxyphenyl)ethenyl]phenyl]ethenyl]benzoate
CID 68977211
ethyl 4-[(3,4-dihydroxyphenyl)methylideneamino]benzoate
CID 3416784
5-[4-[(Z)-2-(3-ethoxy-4-hydroxyphenyl)ethenyl]pyridin-1-ium-1-yl]pentanoic acid chloride
CID 82026368
2-[4-[(E)-2-(3-hydroxyphenyl)ethenyl]pyridin-1-ium-1-yl]acetic acid
CID 13067982
ethyl acetate;5-[2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol
CID 175502826
dimethyl 4-[2-(3,4-dihydroxyphenyl)ethenyl]benzene-1,2-dicarboxylate
CID 68979192
4-[2-(4-hydroxyphenyl)ethenyl]benzene-1,2-diol
CID 54294164
ethyl 3-(3-hydroxy-4-methylphenyl)prop-2-enoate
CID 169480077
ethyl 3-(3,4-dihydroxyphenyl)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propanoate
CID 162890361

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]pyridin-1-ium-1-yl]-2-oxopropanoate?
The IUPAC name of ethyl 3-[4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]pyridin-1-ium-1-yl]-2-oxopropanoate (CID 22381083) is ethyl 3-[4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]pyridin-1-ium-1-yl]-2-oxopropanoate.
What is the SMILES notation for ethyl 3-[4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]pyridin-1-ium-1-yl]-2-oxopropanoate?
The canonical SMILES for ethyl 3-[4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]pyridin-1-ium-1-yl]-2-oxopropanoate is CCOC(=O)C(=O)C[n+]1ccc(/C=C/c2ccc(O)c(O)c2)cc1.
What is the InChIKey of ethyl 3-[4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]pyridin-1-ium-1-yl]-2-oxopropanoate?
The InChIKey is ZIHKLWFGBKTLRP-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H17NO5/c1-2-24-18(23)17(22)12-19-9-7-13(8-10-19)3-4-14-5-6-15(20)16(21)11-14/h3-11,21H,2,12H2,1H3/p+1.
What are the key properties of ethyl 3-[4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]pyridin-1-ium-1-yl]-2-oxopropanoate?
ethyl 3-[4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]pyridin-1-ium-1-yl]-2-oxopropanoate has a molecular weight of 328.34 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]pyridin-1-ium-1-yl]-2-oxopropanoate is sourced from PubChem (CID 22381083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).