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

C24H21FNO4+ — CID 176731691

IUPAC3-[[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-7,8-dimethoxy-1H-isochromen-4-one
SMILESCOc1ccc2c(c1OC)COC(=Cc1cc[n+](Cc3ccc(F)cc3)cc1)C2=O
InChIInChI=1S/C24H21FNO4/c1-28-21-8-7-19-20(24(21)29-2)15-30-22(23(19)27)13-16-9-11-26(12-10-16)14-17-3-5-18(25)6-4-17/h3-13H,14-15H2,1-2H3/q+1
InChIKeyWLIFEPXXMAJAQJ-UHFFFAOYSA-N
MW406.43 g/mol
LogP3.93
Rot. Bonds5

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

3-[[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-7,8-dimethoxy-1H-isochromen-4-one (PubChem CID 176731691) has the molecular formula C24H21FNO4+ and a molecular weight of 406.43 g/mol. Its IUPAC name is 3-[[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-7,8-dimethoxy-1H-isochromen-4-one.

Molecular Properties

Compound Name3-[[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-7,8-dimethoxy-1H-isochromen-4-one
PubChem CID176731691
Molecular FormulaC24H21FNO4+
Molecular Weight406.43 g/mol
Exact Mass406.14
IUPAC Name3-[[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-7,8-dimethoxy-1H-isochromen-4-one
SMILESCOc1ccc2c(c1OC)COC(=Cc1cc[n+](Cc3ccc(F)cc3)cc1)C2=O
InChIInChI=1S/C24H21FNO4/c1-28-21-8-7-19-20(24(21)29-2)15-30-22(23(19)27)13-16-9-11-26(12-10-16)14-17-3-5-18(25)6-4-17/h3-13H,14-15H2,1-2H3/q+1
InChIKeyWLIFEPXXMAJAQJ-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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Related Compounds

(2E)-2-[[1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-5,6-dimethoxy-3H-inden-1-one bromide
CID 137651178
(3Z)-3-[[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-6,7-dimethoxy-1H-isochromen-4-one bromide
CID 168283546
[2-Oxo-2-(3,4,5-trimethoxyphenyl)ethyl] pyridine-4-carboxylate
CID 2362683
ST51003480
CID 5336233
AS2QT83Y3Z
CID 10112210
1-Benzyl-4-(5,6-dimethoxy-1-oxoindan-2-YL)methylpyridinium bromide
CID 10204472
1-[4-[3-[4-[(4-Fluorophenyl)-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 15093865
(E)-1-Benzyl-4-((5,6-dimethoxy-1-oxo-1,3-dihydro-2H-inden-2-ylidene)methyl)pyridin-1-ium bromide
CID 15340688
1-Benzyl-4-(5,6-dimethoxy-1-oxo-indan-2-ylidenemethyl)-pyridinium
CID 15340689
6-Methoxy-5-pentoxy-2-(2-pyridin-4-ylethyl)isoquinolin-1-one
CID 19363351
3-(Pyridin-3-yl)-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 44591967
(3Z)-3-[(1-benzylpyridin-1-ium-4-yl)methylidene]-7,8-dimethoxy-1H-isochromen-4-one bromide
CID 122193609

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-7,8-dimethoxy-1H-isochromen-4-one?
The IUPAC name of 3-[[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-7,8-dimethoxy-1H-isochromen-4-one (CID 176731691) is 3-[[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-7,8-dimethoxy-1H-isochromen-4-one.
What is the SMILES notation for 3-[[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-7,8-dimethoxy-1H-isochromen-4-one?
The canonical SMILES for 3-[[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-7,8-dimethoxy-1H-isochromen-4-one is COc1ccc2c(c1OC)COC(=Cc1cc[n+](Cc3ccc(F)cc3)cc1)C2=O.
What is the InChIKey of 3-[[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-7,8-dimethoxy-1H-isochromen-4-one?
The InChIKey is WLIFEPXXMAJAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FNO4/c1-28-21-8-7-19-20(24(21)29-2)15-30-22(23(19)27)13-16-9-11-26(12-10-16)14-17-3-5-18(25)6-4-17/h3-13H,14-15H2,1-2H3/q+1.
What are the key properties of 3-[[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-7,8-dimethoxy-1H-isochromen-4-one?
3-[[1-[(4-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-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-7,8-dimethoxy-1H-isochromen-4-one is sourced from PubChem (CID 176731691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).