3-[[1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-7,8-dimethoxy-1H-isochromen-4-one

C24H21FNO4+ — CID 176731699

IUPAC3-[[1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-7,8-dimethoxy-1H-isochromen-4-one
SMILESCOc1ccc2c(c1OC)COC(=Cc1cc[n+](Cc3ccccc3F)cc1)C2=O
InChIInChI=1S/C24H21FNO4/c1-28-21-8-7-18-19(24(21)29-2)15-30-22(23(18)27)13-16-9-11-26(12-10-16)14-17-5-3-4-6-20(17)25/h3-13H,14-15H2,1-2H3/q+1
InChIKeyFFBJKKHFLWRSCH-UHFFFAOYSA-N
MW406.43 g/mol
LogP3.93
Rot. Bonds5

About 3-[[1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-7,8-dimethoxy-1H-isochromen-4-one

3-[[1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-7,8-dimethoxy-1H-isochromen-4-one (PubChem CID 176731699) has the molecular formula C24H21FNO4+ and a molecular weight of 406.43 g/mol. Its IUPAC name is 3-[[1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-7,8-dimethoxy-1H-isochromen-4-one.

Molecular Properties

Compound Name3-[[1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-7,8-dimethoxy-1H-isochromen-4-one
PubChem CID176731699
Molecular FormulaC24H21FNO4+
Molecular Weight406.43 g/mol
Exact Mass406.14
IUPAC Name3-[[1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-7,8-dimethoxy-1H-isochromen-4-one
SMILESCOc1ccc2c(c1OC)COC(=Cc1cc[n+](Cc3ccccc3F)cc1)C2=O
InChIInChI=1S/C24H21FNO4/c1-28-21-8-7-18-19(24(21)29-2)15-30-22(23(18)27)13-16-9-11-26(12-10-16)14-17-5-3-4-6-20(17)25/h3-13H,14-15H2,1-2H3/q+1
InChIKeyFFBJKKHFLWRSCH-UHFFFAOYSA-N
XLogP3.93
TPSA48.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-[[1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-7,8-dimethoxy-1H-isochromen-4-one?
The IUPAC name of 3-[[1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-7,8-dimethoxy-1H-isochromen-4-one (CID 176731699) is 3-[[1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-7,8-dimethoxy-1H-isochromen-4-one.
What is the SMILES notation for 3-[[1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-7,8-dimethoxy-1H-isochromen-4-one?
The canonical SMILES for 3-[[1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-7,8-dimethoxy-1H-isochromen-4-one is COc1ccc2c(c1OC)COC(=Cc1cc[n+](Cc3ccccc3F)cc1)C2=O.
What is the InChIKey of 3-[[1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-7,8-dimethoxy-1H-isochromen-4-one?
The InChIKey is FFBJKKHFLWRSCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FNO4/c1-28-21-8-7-18-19(24(21)29-2)15-30-22(23(18)27)13-16-9-11-26(12-10-16)14-17-5-3-4-6-20(17)25/h3-13H,14-15H2,1-2H3/q+1.
What are the key properties of 3-[[1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-7,8-dimethoxy-1H-isochromen-4-one?
3-[[1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-7,8-dimethoxy-1H-isochromen-4-one has a molecular weight of 406.43 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-7,8-dimethoxy-1H-isochromen-4-one is sourced from PubChem (CID 176731699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).