(E)-1-(1-benzofuran-2-yl)-3-[1-[(2,3-dichlorophenyl)methyl]pyridin-1-ium-4-yl]prop-2-en-1-one chloride

C23H16Cl3NO2 — CID 122195631

IUPAC(E)-1-(1-benzofuran-2-yl)-3-[1-[(2,3-dichlorophenyl)methyl]pyridin-1-ium-4-yl]prop-2-en-1-one chloride
SMILESO=C(/C=C/c1cc[n+](Cc2cccc(Cl)c2Cl)cc1)c1cc2ccccc2o1.[Cl-]
InChIInChI=1S/C23H16Cl2NO2.ClH/c24-19-6-3-5-18(23(19)25)15-26-12-10-16(11-13-26)8-9-20(27)22-14-17-4-1-2-7-21(17)28-22;/h1-14H,15H2;1H/q+1;/p-1/b9-8+;
InChIKeyCZPWOIUFTOFAPF-HRNDJLQDSA-M
MW444.75 g/mol
LogP2.98
Rot. Bonds5

About (E)-1-(1-benzofuran-2-yl)-3-[1-[(2,3-dichlorophenyl)methyl]pyridin-1-ium-4-yl]prop-2-en-1-one chloride

(E)-1-(1-benzofuran-2-yl)-3-[1-[(2,3-dichlorophenyl)methyl]pyridin-1-ium-4-yl]prop-2-en-1-one chloride (PubChem CID 122195631) has the molecular formula C23H16Cl3NO2 and a molecular weight of 444.75 g/mol. Its IUPAC name is (E)-1-(1-benzofuran-2-yl)-3-[1-[(2,3-dichlorophenyl)methyl]pyridin-1-ium-4-yl]prop-2-en-1-one chloride.

Molecular Properties

Compound Name(E)-1-(1-benzofuran-2-yl)-3-[1-[(2,3-dichlorophenyl)methyl]pyridin-1-ium-4-yl]prop-2-en-1-one chloride
PubChem CID122195631
Molecular FormulaC23H16Cl3NO2
Molecular Weight444.75 g/mol
Exact Mass443.02
IUPAC Name(E)-1-(1-benzofuran-2-yl)-3-[1-[(2,3-dichlorophenyl)methyl]pyridin-1-ium-4-yl]prop-2-en-1-one chloride
SMILESO=C(/C=C/c1cc[n+](Cc2cccc(Cl)c2Cl)cc1)c1cc2ccccc2o1.[Cl-]
InChIInChI=1S/C23H16Cl2NO2.ClH/c24-19-6-3-5-18(23(19)25)15-26-12-10-16(11-13-26)8-9-20(27)22-14-17-4-1-2-7-21(17)28-22;/h1-14H,15H2;1H/q+1;/p-1/b9-8+;
InChIKeyCZPWOIUFTOFAPF-HRNDJLQDSA-M
XLogP2.98
TPSA34.09 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.75
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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)-1-(1-benzofuran-2-yl)-3-[1-[(2,3-dichlorophenyl)methyl]pyridin-1-ium-4-yl]prop-2-en-1-one chloride?
The IUPAC name of (E)-1-(1-benzofuran-2-yl)-3-[1-[(2,3-dichlorophenyl)methyl]pyridin-1-ium-4-yl]prop-2-en-1-one chloride (CID 122195631) is (E)-1-(1-benzofuran-2-yl)-3-[1-[(2,3-dichlorophenyl)methyl]pyridin-1-ium-4-yl]prop-2-en-1-one chloride.
What is the SMILES notation for (E)-1-(1-benzofuran-2-yl)-3-[1-[(2,3-dichlorophenyl)methyl]pyridin-1-ium-4-yl]prop-2-en-1-one chloride?
The canonical SMILES for (E)-1-(1-benzofuran-2-yl)-3-[1-[(2,3-dichlorophenyl)methyl]pyridin-1-ium-4-yl]prop-2-en-1-one chloride is O=C(/C=C/c1cc[n+](Cc2cccc(Cl)c2Cl)cc1)c1cc2ccccc2o1.[Cl-].
What is the InChIKey of (E)-1-(1-benzofuran-2-yl)-3-[1-[(2,3-dichlorophenyl)methyl]pyridin-1-ium-4-yl]prop-2-en-1-one chloride?
The InChIKey is CZPWOIUFTOFAPF-HRNDJLQDSA-M. The full InChI is InChI=1S/C23H16Cl2NO2.ClH/c24-19-6-3-5-18(23(19)25)15-26-12-10-16(11-13-26)8-9-20(27)22-14-17-4-1-2-7-21(17)28-22;/h1-14H,15H2;1H/q+1;/p-1/b9-8+;.
What are the key properties of (E)-1-(1-benzofuran-2-yl)-3-[1-[(2,3-dichlorophenyl)methyl]pyridin-1-ium-4-yl]prop-2-en-1-one chloride?
(E)-1-(1-benzofuran-2-yl)-3-[1-[(2,3-dichlorophenyl)methyl]pyridin-1-ium-4-yl]prop-2-en-1-one chloride has a molecular weight of 444.75 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1-benzofuran-2-yl)-3-[1-[(2,3-dichlorophenyl)methyl]pyridin-1-ium-4-yl]prop-2-en-1-one chloride is sourced from PubChem (CID 122195631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).