(E)-3-(3-benzylpyridin-1-ium-1-yl)-1-(4-fluorophenyl)prop-2-en-1-one chloride

C21H17ClFNO — CID 18530217

IUPAC(E)-3-(3-benzylpyridin-1-ium-1-yl)-1-(4-fluorophenyl)prop-2-en-1-one chloride
SMILESO=C(/C=C/[n+]1cccc(Cc2ccccc2)c1)c1ccc(F)cc1.[Cl-]
InChIInChI=1S/C21H17FNO.ClH/c22-20-10-8-19(9-11-20)21(24)12-14-23-13-4-7-18(16-23)15-17-5-2-1-3-6-17;/h1-14,16H,15H2;1H/q+1;/p-1/b14-12+;
InChIKeyHDIYHWDBELCIHW-UNGNXWFZSA-M
MW353.82 g/mol
LogP1.06
Rot. Bonds5

About (E)-3-(3-benzylpyridin-1-ium-1-yl)-1-(4-fluorophenyl)prop-2-en-1-one chloride

(E)-3-(3-benzylpyridin-1-ium-1-yl)-1-(4-fluorophenyl)prop-2-en-1-one chloride (PubChem CID 18530217) has the molecular formula C21H17ClFNO and a molecular weight of 353.82 g/mol. Its IUPAC name is (E)-3-(3-benzylpyridin-1-ium-1-yl)-1-(4-fluorophenyl)prop-2-en-1-one chloride.

Molecular Properties

Compound Name(E)-3-(3-benzylpyridin-1-ium-1-yl)-1-(4-fluorophenyl)prop-2-en-1-one chloride
PubChem CID18530217
Molecular FormulaC21H17ClFNO
Molecular Weight353.82 g/mol
Exact Mass353.10
IUPAC Name(E)-3-(3-benzylpyridin-1-ium-1-yl)-1-(4-fluorophenyl)prop-2-en-1-one chloride
SMILESO=C(/C=C/[n+]1cccc(Cc2ccccc2)c1)c1ccc(F)cc1.[Cl-]
InChIInChI=1S/C21H17FNO.ClH/c22-20-10-8-19(9-11-20)21(24)12-14-23-13-4-7-18(16-23)15-17-5-2-1-3-6-17;/h1-14,16H,15H2;1H/q+1;/p-1/b14-12+;
InChIKeyHDIYHWDBELCIHW-UNGNXWFZSA-M
XLogP1.06
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.82
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-benzylpyridin-1-ium-1-yl)-1-(4-fluorophenyl)prop-2-en-1-one chloride?
The IUPAC name of (E)-3-(3-benzylpyridin-1-ium-1-yl)-1-(4-fluorophenyl)prop-2-en-1-one chloride (CID 18530217) is (E)-3-(3-benzylpyridin-1-ium-1-yl)-1-(4-fluorophenyl)prop-2-en-1-one chloride.
What is the SMILES notation for (E)-3-(3-benzylpyridin-1-ium-1-yl)-1-(4-fluorophenyl)prop-2-en-1-one chloride?
The canonical SMILES for (E)-3-(3-benzylpyridin-1-ium-1-yl)-1-(4-fluorophenyl)prop-2-en-1-one chloride is O=C(/C=C/[n+]1cccc(Cc2ccccc2)c1)c1ccc(F)cc1.[Cl-].
What is the InChIKey of (E)-3-(3-benzylpyridin-1-ium-1-yl)-1-(4-fluorophenyl)prop-2-en-1-one chloride?
The InChIKey is HDIYHWDBELCIHW-UNGNXWFZSA-M. The full InChI is InChI=1S/C21H17FNO.ClH/c22-20-10-8-19(9-11-20)21(24)12-14-23-13-4-7-18(16-23)15-17-5-2-1-3-6-17;/h1-14,16H,15H2;1H/q+1;/p-1/b14-12+;.
What are the key properties of (E)-3-(3-benzylpyridin-1-ium-1-yl)-1-(4-fluorophenyl)prop-2-en-1-one chloride?
(E)-3-(3-benzylpyridin-1-ium-1-yl)-1-(4-fluorophenyl)prop-2-en-1-one chloride has a molecular weight of 353.82 g/mol, XLogP of 1.06, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-benzylpyridin-1-ium-1-yl)-1-(4-fluorophenyl)prop-2-en-1-one chloride is sourced from PubChem (CID 18530217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).