2-[[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one bromide

C24H21BrFNO2 — CID 178159380

IUPAC2-[[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one bromide
SMILESCOc1ccc2c(c1)CCC(=Cc1cc[n+](Cc3ccc(F)cc3)cc1)C2=O.[Br-]
InChIInChI=1S/C24H21FNO2.BrH/c1-28-22-8-9-23-19(15-22)4-5-20(24(23)27)14-17-10-12-26(13-11-17)16-18-2-6-21(25)7-3-18;/h2-3,6-15H,4-5,16H2,1H3;1H/q+1;/p-1
InChIKeyGANGOQZAXOANDF-UHFFFAOYSA-M
MW454.34 g/mol
LogP1.39
Rot. Bonds4

About 2-[[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one bromide

2-[[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one bromide (PubChem CID 178159380) has the molecular formula C24H21BrFNO2 and a molecular weight of 454.34 g/mol. Its IUPAC name is 2-[[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one bromide.

Molecular Properties

Compound Name2-[[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one bromide
PubChem CID178159380
Molecular FormulaC24H21BrFNO2
Molecular Weight454.34 g/mol
Exact Mass453.07
IUPAC Name2-[[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one bromide
SMILESCOc1ccc2c(c1)CCC(=Cc1cc[n+](Cc3ccc(F)cc3)cc1)C2=O.[Br-]
InChIInChI=1S/C24H21FNO2.BrH/c1-28-22-8-9-23-19(15-22)4-5-20(24(23)27)14-17-10-12-26(13-11-17)16-18-2-6-21(25)7-3-18;/h2-3,6-15H,4-5,16H2,1H3;1H/q+1;/p-1
InChIKeyGANGOQZAXOANDF-UHFFFAOYSA-M
XLogP1.39
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.34
LogP ≤ 51.39
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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Related Compounds

2-[(1-benzylpyridin-1-ium-4-yl)methylidene]-7-methoxy-3,4-dihydronaphthalen-1-one bromide
CID 178159376
6-methoxy-2-[(4-propan-2-ylphenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 2738104
(2Z)-6-methoxy-2-[(4-prop-2-enoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 6066357
4-[(Z)-(6-methoxy-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]benzonitrile
CID 6212947
4-[(Z)-(6-methoxy-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]benzoic acid
CID 9447278
6-methoxy-2-[(4-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 756883
(2Z)-6-methoxy-2-[(4-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 2054596
CID 11210966
CID 11210966
3-[[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-7,8-dimethoxy-1H-isochromen-4-one
CID 176731691
3-[(E)-(6-methoxy-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]-1H-pyridin-2-one
CID 139088081
(2Z)-2-[(5-bromo-2-fluorophenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one
CID 6219066
2-[(2-hydroxy-4-methoxyphenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one
CID 165342146

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one bromide?
The IUPAC name of 2-[[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one bromide (CID 178159380) is 2-[[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one bromide.
What is the SMILES notation for 2-[[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one bromide?
The canonical SMILES for 2-[[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one bromide is COc1ccc2c(c1)CCC(=Cc1cc[n+](Cc3ccc(F)cc3)cc1)C2=O.[Br-].
What is the InChIKey of 2-[[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one bromide?
The InChIKey is GANGOQZAXOANDF-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H21FNO2.BrH/c1-28-22-8-9-23-19(15-22)4-5-20(24(23)27)14-17-10-12-26(13-11-17)16-18-2-6-21(25)7-3-18;/h2-3,6-15H,4-5,16H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-[[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one bromide?
2-[[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one bromide has a molecular weight of 454.34 g/mol, XLogP of 1.39, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one bromide is sourced from PubChem (CID 178159380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).