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

C23H22ClNO2 — CID 82026009

IUPAC3-[[2-[(E)-2-(4-ethylphenyl)ethenyl]pyridin-1-ium-1-yl]methyl]benzoic acid chloride
SMILESCCc1ccc(/C=C/c2cccc[n+]2Cc2cccc(C(=O)O)c2)cc1.[Cl-]
InChIInChI=1S/C23H21NO2.ClH/c1-2-18-9-11-19(12-10-18)13-14-22-8-3-4-15-24(22)17-20-6-5-7-21(16-20)23(25)26;/h3-16H,2,17H2,1H3;1H/b14-13+;
InChIKeyRRSTWLVPRWGOEA-IERUDJENSA-N
MW379.89 g/mol
LogP1.46
Rot. Bonds6

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

3-[[2-[(E)-2-(4-ethylphenyl)ethenyl]pyridin-1-ium-1-yl]methyl]benzoic acid chloride (PubChem CID 82026009) has the molecular formula C23H22ClNO2 and a molecular weight of 379.89 g/mol. Its IUPAC name is 3-[[2-[(E)-2-(4-ethylphenyl)ethenyl]pyridin-1-ium-1-yl]methyl]benzoic acid chloride.

Molecular Properties

Compound Name3-[[2-[(E)-2-(4-ethylphenyl)ethenyl]pyridin-1-ium-1-yl]methyl]benzoic acid chloride
PubChem CID82026009
Molecular FormulaC23H22ClNO2
Molecular Weight379.89 g/mol
Exact Mass379.13
IUPAC Name3-[[2-[(E)-2-(4-ethylphenyl)ethenyl]pyridin-1-ium-1-yl]methyl]benzoic acid chloride
SMILESCCc1ccc(/C=C/c2cccc[n+]2Cc2cccc(C(=O)O)c2)cc1.[Cl-]
InChIInChI=1S/C23H21NO2.ClH/c1-2-18-9-11-19(12-10-18)13-14-22-8-3-4-15-24(22)17-20-6-5-7-21(16-20)23(25)26;/h3-16H,2,17H2,1H3;1H/b14-13+;
InChIKeyRRSTWLVPRWGOEA-IERUDJENSA-N
XLogP1.46
TPSA41.18 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.89
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-[(Z)-2-(2-fluorophenyl)ethenyl]pyridin-1-ium-1-yl]methyl]benzoic acid chloride
CID 82026079
3-ethylbenzoic acid;propane
CID 177324794
5-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-2-hydroxybenzoic acid
CID 59693534
3-[(4-ethylphenyl)methoxymethyl]benzoic acid
CID 130382133
3-ethylbenzoic acid;isocyanic acid;hydrochloride
CID 173457186
benzoic acid;ethylbenzene;formic acid
CID 141050688
3-[(4-ethylphenoxy)methyl]benzoic acid
CID 891200
4-[(E)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 9448299
4-[[4-[(Z)-2-(3-ethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]methyl]benzoic acid chloride
CID 82026375
3-[(Z)-2-(4-carboxyphenyl)ethenyl]benzoic acid
CID 67720414
1-(4-chlorophenyl)-2-[2-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone bromide
CID 177256626
1-[2-[(E)-2-(3,4-dichlorophenyl)ethenyl]pyridin-1-ium-1-yl]propan-2-one
CID 11014539

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(E)-2-(4-ethylphenyl)ethenyl]pyridin-1-ium-1-yl]methyl]benzoic acid chloride?
The IUPAC name of 3-[[2-[(E)-2-(4-ethylphenyl)ethenyl]pyridin-1-ium-1-yl]methyl]benzoic acid chloride (CID 82026009) is 3-[[2-[(E)-2-(4-ethylphenyl)ethenyl]pyridin-1-ium-1-yl]methyl]benzoic acid chloride.
What is the SMILES notation for 3-[[2-[(E)-2-(4-ethylphenyl)ethenyl]pyridin-1-ium-1-yl]methyl]benzoic acid chloride?
The canonical SMILES for 3-[[2-[(E)-2-(4-ethylphenyl)ethenyl]pyridin-1-ium-1-yl]methyl]benzoic acid chloride is CCc1ccc(/C=C/c2cccc[n+]2Cc2cccc(C(=O)O)c2)cc1.[Cl-].
What is the InChIKey of 3-[[2-[(E)-2-(4-ethylphenyl)ethenyl]pyridin-1-ium-1-yl]methyl]benzoic acid chloride?
The InChIKey is RRSTWLVPRWGOEA-IERUDJENSA-N. The full InChI is InChI=1S/C23H21NO2.ClH/c1-2-18-9-11-19(12-10-18)13-14-22-8-3-4-15-24(22)17-20-6-5-7-21(16-20)23(25)26;/h3-16H,2,17H2,1H3;1H/b14-13+;.
What are the key properties of 3-[[2-[(E)-2-(4-ethylphenyl)ethenyl]pyridin-1-ium-1-yl]methyl]benzoic acid chloride?
3-[[2-[(E)-2-(4-ethylphenyl)ethenyl]pyridin-1-ium-1-yl]methyl]benzoic acid chloride has a molecular weight of 379.89 g/mol, XLogP of 1.46, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(E)-2-(4-ethylphenyl)ethenyl]pyridin-1-ium-1-yl]methyl]benzoic acid chloride is sourced from PubChem (CID 82026009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).