3,5-dichloro-4-[2-(4-methoxydibenzofuran-1-yl)ethenyl]-1-oxidopyridin-1-ium

C20H13Cl2NO3 — CID 123279844

IUPAC3,5-dichloro-4-[2-(4-methoxydibenzofuran-1-yl)ethenyl]-1-oxidopyridin-1-ium
SMILESCOc1ccc(C=Cc2c(Cl)c[n+]([O-])cc2Cl)c2c1oc1ccccc12
InChIInChI=1S/C20H13Cl2NO3/c1-25-18-9-7-12(6-8-13-15(21)10-23(24)11-16(13)22)19-14-4-2-3-5-17(14)26-20(18)19/h2-11H,1H3
InChIKeySMFMBVUQVAYLTM-UHFFFAOYSA-N
MW386.23 g/mol
LogP5.71
Rot. Bonds3

About 3,5-dichloro-4-[2-(4-methoxydibenzofuran-1-yl)ethenyl]-1-oxidopyridin-1-ium

3,5-dichloro-4-[2-(4-methoxydibenzofuran-1-yl)ethenyl]-1-oxidopyridin-1-ium (PubChem CID 123279844) has the molecular formula C20H13Cl2NO3 and a molecular weight of 386.23 g/mol. Its IUPAC name is 3,5-dichloro-4-[2-(4-methoxydibenzofuran-1-yl)ethenyl]-1-oxidopyridin-1-ium.

Molecular Properties

Compound Name3,5-dichloro-4-[2-(4-methoxydibenzofuran-1-yl)ethenyl]-1-oxidopyridin-1-ium
PubChem CID123279844
Molecular FormulaC20H13Cl2NO3
Molecular Weight386.23 g/mol
Exact Mass385.03
IUPAC Name3,5-dichloro-4-[2-(4-methoxydibenzofuran-1-yl)ethenyl]-1-oxidopyridin-1-ium
SMILESCOc1ccc(C=Cc2c(Cl)c[n+]([O-])cc2Cl)c2c1oc1ccccc12
InChIInChI=1S/C20H13Cl2NO3/c1-25-18-9-7-12(6-8-13-15(21)10-23(24)11-16(13)22)19-14-4-2-3-5-17(14)26-20(18)19/h2-11H,1H3
InChIKeySMFMBVUQVAYLTM-UHFFFAOYSA-N
XLogP5.71
TPSA49.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.23
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methanethioamide;(4-methoxydibenzofuran-1-yl)methanimine
CID 143172875
1-ethyl-4-methoxydibenzofuran
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CID 11391100
1-chloro-4-methoxy-10H-[1]benzofuro[3,2-b]indole
CID 166048938
2-(3,5-dichloro-4-pyridinyl)-1-(4-methoxydibenzofuran-1-yl)ethanone
CID 67149115
1,3-dimethoxy-4-methyldibenzofuran
CID 86106843
1-methoxy-4-(2-nitrophenyl)dibenzofuran
CID 170677127
3-(4-methoxydibenzofuran-1-yl)-1H-pyridazin-6-one
CID 11716262
3-methoxydibenzofuran-1,4-diamine
CID 68825275
4-hydroxy-1-methoxyxanthen-9-one
CID 162982875
3-(4-methoxydibenzofuran-1-yl)-5-oxopiperidine-1-carbaldehyde
CID 143235906
ethane;4-methoxy-8-(trifluoromethyl)dibenzofuran-1-carbaldehyde
CID 143864881

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-[2-(4-methoxydibenzofuran-1-yl)ethenyl]-1-oxidopyridin-1-ium?
The IUPAC name of 3,5-dichloro-4-[2-(4-methoxydibenzofuran-1-yl)ethenyl]-1-oxidopyridin-1-ium (CID 123279844) is 3,5-dichloro-4-[2-(4-methoxydibenzofuran-1-yl)ethenyl]-1-oxidopyridin-1-ium.
What is the SMILES notation for 3,5-dichloro-4-[2-(4-methoxydibenzofuran-1-yl)ethenyl]-1-oxidopyridin-1-ium?
The canonical SMILES for 3,5-dichloro-4-[2-(4-methoxydibenzofuran-1-yl)ethenyl]-1-oxidopyridin-1-ium is COc1ccc(C=Cc2c(Cl)c[n+]([O-])cc2Cl)c2c1oc1ccccc12.
What is the InChIKey of 3,5-dichloro-4-[2-(4-methoxydibenzofuran-1-yl)ethenyl]-1-oxidopyridin-1-ium?
The InChIKey is SMFMBVUQVAYLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2NO3/c1-25-18-9-7-12(6-8-13-15(21)10-23(24)11-16(13)22)19-14-4-2-3-5-17(14)26-20(18)19/h2-11H,1H3.
What are the key properties of 3,5-dichloro-4-[2-(4-methoxydibenzofuran-1-yl)ethenyl]-1-oxidopyridin-1-ium?
3,5-dichloro-4-[2-(4-methoxydibenzofuran-1-yl)ethenyl]-1-oxidopyridin-1-ium has a molecular weight of 386.23 g/mol, XLogP of 5.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-[2-(4-methoxydibenzofuran-1-yl)ethenyl]-1-oxidopyridin-1-ium is sourced from PubChem (CID 123279844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).