2-[2-[(E)-2-(3-ethoxy-4-hydroxyphenyl)ethenyl]pyridin-1-ium-1-yl]acetic acid chloride

C17H18ClNO4 — CID 82026061

IUPAC2-[2-[(E)-2-(3-ethoxy-4-hydroxyphenyl)ethenyl]pyridin-1-ium-1-yl]acetic acid chloride
SMILESCCOc1cc(/C=C/c2cccc[n+]2CC(=O)O)ccc1O.[Cl-]
InChIInChI=1S/C17H17NO4.ClH/c1-2-22-16-11-13(7-9-15(16)19)6-8-14-5-3-4-10-18(14)12-17(20)21;/h3-11H,2,12H2,1H3,(H,20,21);1H
InChIKeyFBFHPEUNYWBXBB-UHFFFAOYSA-N
MW335.79 g/mol
LogP-0.66
Rot. Bonds6

About 2-[2-[(E)-2-(3-ethoxy-4-hydroxyphenyl)ethenyl]pyridin-1-ium-1-yl]acetic acid chloride

2-[2-[(E)-2-(3-ethoxy-4-hydroxyphenyl)ethenyl]pyridin-1-ium-1-yl]acetic acid chloride (PubChem CID 82026061) has the molecular formula C17H18ClNO4 and a molecular weight of 335.79 g/mol. Its IUPAC name is 2-[2-[(E)-2-(3-ethoxy-4-hydroxyphenyl)ethenyl]pyridin-1-ium-1-yl]acetic acid chloride.

Molecular Properties

Compound Name2-[2-[(E)-2-(3-ethoxy-4-hydroxyphenyl)ethenyl]pyridin-1-ium-1-yl]acetic acid chloride
PubChem CID82026061
Molecular FormulaC17H18ClNO4
Molecular Weight335.79 g/mol
Exact Mass335.09
IUPAC Name2-[2-[(E)-2-(3-ethoxy-4-hydroxyphenyl)ethenyl]pyridin-1-ium-1-yl]acetic acid chloride
SMILESCCOc1cc(/C=C/c2cccc[n+]2CC(=O)O)ccc1O.[Cl-]
InChIInChI=1S/C17H17NO4.ClH/c1-2-22-16-11-13(7-9-15(16)19)6-8-14-5-3-4-10-18(14)12-17(20)21;/h3-11H,2,12H2,1H3,(H,20,21);1H
InChIKeyFBFHPEUNYWBXBB-UHFFFAOYSA-N
XLogP-0.66
TPSA70.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.79
LogP ≤ 5-0.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-ethoxy-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenol
CID 6489963
5-[4-[(Z)-2-(3-ethoxy-4-hydroxyphenyl)ethenyl]pyridin-1-ium-1-yl]pentanoic acid chloride
CID 82026368
5-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-2-hydroxybenzoic acid
CID 59693534
(E)-3-(3-ethoxy-4-hydroxyphenyl)-1-pyridin-2-ylprop-2-en-1-one
CID 82185212
(1Z,4E)-5-(3-ethoxy-4-hydroxyphenyl)-1-hydroxy-1-phenylpenta-1,4-dien-3-one
CID 171390733
(E)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-enal
CID 82362855
2-(2-ethoxypyridin-1-ium-1-yl)acetic acid
CID 23336901
2-[2-(3,4-dimethoxyphenyl)ethenyl]-1-ethylpyridin-1-ium
CID 5105203
2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1-ethylpyridin-1-ium iodide
CID 45049537
1-[2-[(E)-2-(3,4-dichlorophenyl)ethenyl]pyridin-1-ium-1-yl]propan-2-one bromide
CID 11014538
1-(3-ethoxy-4-hydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 67010274
2-methoxy-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenol iodide
CID 14260711

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-2-(3-ethoxy-4-hydroxyphenyl)ethenyl]pyridin-1-ium-1-yl]acetic acid chloride?
The IUPAC name of 2-[2-[(E)-2-(3-ethoxy-4-hydroxyphenyl)ethenyl]pyridin-1-ium-1-yl]acetic acid chloride (CID 82026061) is 2-[2-[(E)-2-(3-ethoxy-4-hydroxyphenyl)ethenyl]pyridin-1-ium-1-yl]acetic acid chloride.
What is the SMILES notation for 2-[2-[(E)-2-(3-ethoxy-4-hydroxyphenyl)ethenyl]pyridin-1-ium-1-yl]acetic acid chloride?
The canonical SMILES for 2-[2-[(E)-2-(3-ethoxy-4-hydroxyphenyl)ethenyl]pyridin-1-ium-1-yl]acetic acid chloride is CCOc1cc(/C=C/c2cccc[n+]2CC(=O)O)ccc1O.[Cl-].
What is the InChIKey of 2-[2-[(E)-2-(3-ethoxy-4-hydroxyphenyl)ethenyl]pyridin-1-ium-1-yl]acetic acid chloride?
The InChIKey is FBFHPEUNYWBXBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4.ClH/c1-2-22-16-11-13(7-9-15(16)19)6-8-14-5-3-4-10-18(14)12-17(20)21;/h3-11H,2,12H2,1H3,(H,20,21);1H.
What are the key properties of 2-[2-[(E)-2-(3-ethoxy-4-hydroxyphenyl)ethenyl]pyridin-1-ium-1-yl]acetic acid chloride?
2-[2-[(E)-2-(3-ethoxy-4-hydroxyphenyl)ethenyl]pyridin-1-ium-1-yl]acetic acid chloride has a molecular weight of 335.79 g/mol, XLogP of -0.66, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-2-(3-ethoxy-4-hydroxyphenyl)ethenyl]pyridin-1-ium-1-yl]acetic acid chloride is sourced from PubChem (CID 82026061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).