5-[4-[(Z)-2-(3-ethoxy-4-hydroxyphenyl)ethenyl]pyridin-1-ium-1-yl]pentanoic acid chloride

C20H24ClNO4 — CID 82026368

IUPAC5-[4-[(Z)-2-(3-ethoxy-4-hydroxyphenyl)ethenyl]pyridin-1-ium-1-yl]pentanoic acid chloride
SMILESCCOc1cc(/C=C\c2cc[n+](CCCCC(=O)O)cc2)ccc1O.[Cl-]
InChIInChI=1S/C20H23NO4.ClH/c1-2-25-19-15-17(8-9-18(19)22)7-6-16-10-13-21(14-11-16)12-4-3-5-20(23)24;/h6-11,13-15H,2-5,12H2,1H3,(H,23,24);1H
InChIKeyBLGVSNNQUAUSJZ-UHFFFAOYSA-N
MW377.87 g/mol
LogP0.51
Rot. Bonds9

About 5-[4-[(Z)-2-(3-ethoxy-4-hydroxyphenyl)ethenyl]pyridin-1-ium-1-yl]pentanoic acid chloride

5-[4-[(Z)-2-(3-ethoxy-4-hydroxyphenyl)ethenyl]pyridin-1-ium-1-yl]pentanoic acid chloride (PubChem CID 82026368) has the molecular formula C20H24ClNO4 and a molecular weight of 377.87 g/mol. Its IUPAC name is 5-[4-[(Z)-2-(3-ethoxy-4-hydroxyphenyl)ethenyl]pyridin-1-ium-1-yl]pentanoic acid chloride.

Molecular Properties

Compound Name5-[4-[(Z)-2-(3-ethoxy-4-hydroxyphenyl)ethenyl]pyridin-1-ium-1-yl]pentanoic acid chloride
PubChem CID82026368
Molecular FormulaC20H24ClNO4
Molecular Weight377.87 g/mol
Exact Mass377.14
IUPAC Name5-[4-[(Z)-2-(3-ethoxy-4-hydroxyphenyl)ethenyl]pyridin-1-ium-1-yl]pentanoic acid chloride
SMILESCCOc1cc(/C=C\c2cc[n+](CCCCC(=O)O)cc2)ccc1O.[Cl-]
InChIInChI=1S/C20H23NO4.ClH/c1-2-25-19-15-17(8-9-18(19)22)7-6-16-10-13-21(14-11-16)12-4-3-5-20(23)24;/h6-11,13-15H,2-5,12H2,1H3,(H,23,24);1H
InChIKeyBLGVSNNQUAUSJZ-UHFFFAOYSA-N
XLogP0.51
TPSA70.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.87
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(E)-2-(3-ethoxy-4-hydroxyphenyl)ethenyl]pyridin-1-ium-1-yl]acetic acid chloride
CID 82026061
6-[4-[(E)-prop-1-enyl]pyridin-1-ium-1-yl]hexanoic acid
CID 153366595
6-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]hexanoic acid
CID 66643442
(E)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-enal
CID 82362855
2-ethoxy-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenol
CID 6489963
4-[2-(4-hydroxy-3-pentoxyphenyl)ethenyl]benzoic acid
CID 139791563
1-(3-ethoxy-4-hydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 67010274
N,N'-bis[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]decanediamide
CID 135458926
S-[6-[4-[(E)-2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]hexyl] ethanethioate
CID 138638193
3-ethoxy-4-hydroxybenzaldehyde;formic acid
CID 175904717
but-3-enoic acid;3-ethoxy-4-hydroxybenzaldehyde
CID 174907200
6-[(3-ethoxy-4-hydroxyphenyl)methylamino]hexanoic acid
CID 82364313

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(Z)-2-(3-ethoxy-4-hydroxyphenyl)ethenyl]pyridin-1-ium-1-yl]pentanoic acid chloride?
The IUPAC name of 5-[4-[(Z)-2-(3-ethoxy-4-hydroxyphenyl)ethenyl]pyridin-1-ium-1-yl]pentanoic acid chloride (CID 82026368) is 5-[4-[(Z)-2-(3-ethoxy-4-hydroxyphenyl)ethenyl]pyridin-1-ium-1-yl]pentanoic acid chloride.
What is the SMILES notation for 5-[4-[(Z)-2-(3-ethoxy-4-hydroxyphenyl)ethenyl]pyridin-1-ium-1-yl]pentanoic acid chloride?
The canonical SMILES for 5-[4-[(Z)-2-(3-ethoxy-4-hydroxyphenyl)ethenyl]pyridin-1-ium-1-yl]pentanoic acid chloride is CCOc1cc(/C=C\c2cc[n+](CCCCC(=O)O)cc2)ccc1O.[Cl-].
What is the InChIKey of 5-[4-[(Z)-2-(3-ethoxy-4-hydroxyphenyl)ethenyl]pyridin-1-ium-1-yl]pentanoic acid chloride?
The InChIKey is BLGVSNNQUAUSJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4.ClH/c1-2-25-19-15-17(8-9-18(19)22)7-6-16-10-13-21(14-11-16)12-4-3-5-20(23)24;/h6-11,13-15H,2-5,12H2,1H3,(H,23,24);1H.
What are the key properties of 5-[4-[(Z)-2-(3-ethoxy-4-hydroxyphenyl)ethenyl]pyridin-1-ium-1-yl]pentanoic acid chloride?
5-[4-[(Z)-2-(3-ethoxy-4-hydroxyphenyl)ethenyl]pyridin-1-ium-1-yl]pentanoic acid chloride has a molecular weight of 377.87 g/mol, XLogP of 0.51, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(Z)-2-(3-ethoxy-4-hydroxyphenyl)ethenyl]pyridin-1-ium-1-yl]pentanoic acid chloride is sourced from PubChem (CID 82026368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).