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

C21H17ClFNO2 — CID 82026079

IUPAC3-[[4-[(Z)-2-(2-fluorophenyl)ethenyl]pyridin-1-ium-1-yl]methyl]benzoic acid chloride
SMILESO=C(O)c1cccc(C[n+]2ccc(/C=C\c3ccccc3F)cc2)c1.[Cl-]
InChIInChI=1S/C21H16FNO2.ClH/c22-20-7-2-1-5-18(20)9-8-16-10-12-23(13-11-16)15-17-4-3-6-19(14-17)21(24)25;/h1-14H,15H2;1H/b9-8-;
InChIKeyRCHWQGDBMSZVOW-UOQXYWCXSA-N
MW369.82 g/mol
LogP1.03
Rot. Bonds5

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

3-[[4-[(Z)-2-(2-fluorophenyl)ethenyl]pyridin-1-ium-1-yl]methyl]benzoic acid chloride (PubChem CID 82026079) has the molecular formula C21H17ClFNO2 and a molecular weight of 369.82 g/mol. Its IUPAC name is 3-[[4-[(Z)-2-(2-fluorophenyl)ethenyl]pyridin-1-ium-1-yl]methyl]benzoic acid chloride.

Molecular Properties

Compound Name3-[[4-[(Z)-2-(2-fluorophenyl)ethenyl]pyridin-1-ium-1-yl]methyl]benzoic acid chloride
PubChem CID82026079
Molecular FormulaC21H17ClFNO2
Molecular Weight369.82 g/mol
Exact Mass369.09
IUPAC Name3-[[4-[(Z)-2-(2-fluorophenyl)ethenyl]pyridin-1-ium-1-yl]methyl]benzoic acid chloride
SMILESO=C(O)c1cccc(C[n+]2ccc(/C=C\c3ccccc3F)cc2)c1.[Cl-]
InChIInChI=1S/C21H16FNO2.ClH/c22-20-7-2-1-5-18(20)9-8-16-10-12-23(13-11-16)15-17-4-3-6-19(14-17)21(24)25;/h1-14H,15H2;1H/b9-8-;
InChIKeyRCHWQGDBMSZVOW-UOQXYWCXSA-N
XLogP1.03
TPSA41.18 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.82
LogP ≤ 51.03
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-[[2-[(E)-2-(4-ethylphenyl)ethenyl]pyridin-1-ium-1-yl]methyl]benzoic acid chloride
CID 82026009
1-fluoro-2-[(Z)-2-phenylethenyl]benzene
CID 46218050
3-[(2-fluorophenyl)methyl]benzoic acid
CID 86242879
4-[[4-[(Z)-2-(3-ethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]methyl]benzoic acid chloride
CID 82026375
3-[[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]methyl]benzoic acid
CID 84761715
1-benzylpyridin-1-ium-4-carboxylic acid;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139731584
4-[2-(1-benzylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline chloride
CID 142710987
2-[4-(2-naphthalen-1-ylethenyl)pyridin-1-ium-1-yl]acetic acid bromide
CID 20981637
3-ethylbenzoic acid;propane
CID 177324794
1,4-difluoro-2-[(E)-2-(2-fluorophenyl)ethenyl]benzene
CID 134146382
4-bromo-3-fluorobenzoic acid;3-fluoro-4-[(E)-2-phenylethenyl]benzoic acid;styrene
CID 159443762
(E)-2-(1-benzylpyridin-1-ium-4-yl)-N,N-dimethylethenamine chloride
CID 10754838

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(Z)-2-(2-fluorophenyl)ethenyl]pyridin-1-ium-1-yl]methyl]benzoic acid chloride?
The IUPAC name of 3-[[4-[(Z)-2-(2-fluorophenyl)ethenyl]pyridin-1-ium-1-yl]methyl]benzoic acid chloride (CID 82026079) is 3-[[4-[(Z)-2-(2-fluorophenyl)ethenyl]pyridin-1-ium-1-yl]methyl]benzoic acid chloride.
What is the SMILES notation for 3-[[4-[(Z)-2-(2-fluorophenyl)ethenyl]pyridin-1-ium-1-yl]methyl]benzoic acid chloride?
The canonical SMILES for 3-[[4-[(Z)-2-(2-fluorophenyl)ethenyl]pyridin-1-ium-1-yl]methyl]benzoic acid chloride is O=C(O)c1cccc(C[n+]2ccc(/C=C\c3ccccc3F)cc2)c1.[Cl-].
What is the InChIKey of 3-[[4-[(Z)-2-(2-fluorophenyl)ethenyl]pyridin-1-ium-1-yl]methyl]benzoic acid chloride?
The InChIKey is RCHWQGDBMSZVOW-UOQXYWCXSA-N. The full InChI is InChI=1S/C21H16FNO2.ClH/c22-20-7-2-1-5-18(20)9-8-16-10-12-23(13-11-16)15-17-4-3-6-19(14-17)21(24)25;/h1-14H,15H2;1H/b9-8-;.
What are the key properties of 3-[[4-[(Z)-2-(2-fluorophenyl)ethenyl]pyridin-1-ium-1-yl]methyl]benzoic acid chloride?
3-[[4-[(Z)-2-(2-fluorophenyl)ethenyl]pyridin-1-ium-1-yl]methyl]benzoic acid chloride has a molecular weight of 369.82 g/mol, XLogP of 1.03, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(Z)-2-(2-fluorophenyl)ethenyl]pyridin-1-ium-1-yl]methyl]benzoic acid chloride is sourced from PubChem (CID 82026079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).