4-[[4-[(Z)-2-(3-ethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]methyl]benzoic acid chloride

C23H22ClNO3 — CID 82026375

IUPAC4-[[4-[(Z)-2-(3-ethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]methyl]benzoic acid chloride
SMILESCCOc1cccc(/C=C\c2cc[n+](Cc3ccc(C(=O)O)cc3)cc2)c1.[Cl-]
InChIInChI=1S/C23H21NO3.ClH/c1-2-27-22-5-3-4-19(16-22)7-6-18-12-14-24(15-13-18)17-20-8-10-21(11-9-20)23(25)26;/h3-16H,2,17H2,1H3;1H/b7-6-;
InChIKeyXZUKZNGVXYXEPW-NAFXZHHSSA-N
MW395.89 g/mol
LogP1.29
Rot. Bonds7

About 4-[[4-[(Z)-2-(3-ethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]methyl]benzoic acid chloride

4-[[4-[(Z)-2-(3-ethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]methyl]benzoic acid chloride (PubChem CID 82026375) has the molecular formula C23H22ClNO3 and a molecular weight of 395.89 g/mol. Its IUPAC name is 4-[[4-[(Z)-2-(3-ethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]methyl]benzoic acid chloride.

Molecular Properties

Compound Name4-[[4-[(Z)-2-(3-ethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]methyl]benzoic acid chloride
PubChem CID82026375
Molecular FormulaC23H22ClNO3
Molecular Weight395.89 g/mol
Exact Mass395.13
IUPAC Name4-[[4-[(Z)-2-(3-ethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]methyl]benzoic acid chloride
SMILESCCOc1cccc(/C=C\c2cc[n+](Cc3ccc(C(=O)O)cc3)cc2)c1.[Cl-]
InChIInChI=1S/C23H21NO3.ClH/c1-2-27-22-5-3-4-19(16-22)7-6-18-12-14-24(15-13-18)17-20-8-10-21(11-9-20)23(25)26;/h3-16H,2,17H2,1H3;1H/b7-6-;
InChIKeyXZUKZNGVXYXEPW-NAFXZHHSSA-N
XLogP1.29
TPSA50.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(Z)-2-(3-ethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]methyl]benzoic acid chloride?
The IUPAC name of 4-[[4-[(Z)-2-(3-ethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]methyl]benzoic acid chloride (CID 82026375) is 4-[[4-[(Z)-2-(3-ethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]methyl]benzoic acid chloride.
What is the SMILES notation for 4-[[4-[(Z)-2-(3-ethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]methyl]benzoic acid chloride?
The canonical SMILES for 4-[[4-[(Z)-2-(3-ethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]methyl]benzoic acid chloride is CCOc1cccc(/C=C\c2cc[n+](Cc3ccc(C(=O)O)cc3)cc2)c1.[Cl-].
What is the InChIKey of 4-[[4-[(Z)-2-(3-ethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]methyl]benzoic acid chloride?
The InChIKey is XZUKZNGVXYXEPW-NAFXZHHSSA-N. The full InChI is InChI=1S/C23H21NO3.ClH/c1-2-27-22-5-3-4-19(16-22)7-6-18-12-14-24(15-13-18)17-20-8-10-21(11-9-20)23(25)26;/h3-16H,2,17H2,1H3;1H/b7-6-;.
What are the key properties of 4-[[4-[(Z)-2-(3-ethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]methyl]benzoic acid chloride?
4-[[4-[(Z)-2-(3-ethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]methyl]benzoic acid chloride has a molecular weight of 395.89 g/mol, XLogP of 1.29, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(Z)-2-(3-ethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]methyl]benzoic acid chloride is sourced from PubChem (CID 82026375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).