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

C24H21BrFNO4 — CID 122193611

IUPAC(3Z)-3-[[1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-7,8-dimethoxy-1H-isochromen-4-one bromide
SMILESCOc1ccc2c(c1OC)CO/C(=C\c1cc[n+](Cc3ccccc3F)cc1)C2=O.[Br-]
InChIInChI=1S/C24H21FNO4.BrH/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;1H/q+1;/p-1/b22-13-;
InChIKeyXKAFYQUOCBMVIU-BWLGBDCWSA-M
MW486.34 g/mol
LogP0.94
Rot. Bonds5

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

(3Z)-3-[[1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-7,8-dimethoxy-1H-isochromen-4-one bromide (PubChem CID 122193611) has the molecular formula C24H21BrFNO4 and a molecular weight of 486.34 g/mol. Its IUPAC name is (3Z)-3-[[1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-7,8-dimethoxy-1H-isochromen-4-one bromide.

Molecular Properties

Compound Name(3Z)-3-[[1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-7,8-dimethoxy-1H-isochromen-4-one bromide
PubChem CID122193611
Molecular FormulaC24H21BrFNO4
Molecular Weight486.34 g/mol
Exact Mass485.06
IUPAC Name(3Z)-3-[[1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-7,8-dimethoxy-1H-isochromen-4-one bromide
SMILESCOc1ccc2c(c1OC)CO/C(=C\c1cc[n+](Cc3ccccc3F)cc1)C2=O.[Br-]
InChIInChI=1S/C24H21FNO4.BrH/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;1H/q+1;/p-1/b22-13-;
InChIKeyXKAFYQUOCBMVIU-BWLGBDCWSA-M
XLogP0.94
TPSA48.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.34
LogP ≤ 50.94
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 (3Z)-3-[[1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-7,8-dimethoxy-1H-isochromen-4-one bromide?
The IUPAC name of (3Z)-3-[[1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-7,8-dimethoxy-1H-isochromen-4-one bromide (CID 122193611) is (3Z)-3-[[1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-7,8-dimethoxy-1H-isochromen-4-one bromide.
What is the SMILES notation for (3Z)-3-[[1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-7,8-dimethoxy-1H-isochromen-4-one bromide?
The canonical SMILES for (3Z)-3-[[1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-7,8-dimethoxy-1H-isochromen-4-one bromide is COc1ccc2c(c1OC)CO/C(=C\c1cc[n+](Cc3ccccc3F)cc1)C2=O.[Br-].
What is the InChIKey of (3Z)-3-[[1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-7,8-dimethoxy-1H-isochromen-4-one bromide?
The InChIKey is XKAFYQUOCBMVIU-BWLGBDCWSA-M. The full InChI is InChI=1S/C24H21FNO4.BrH/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;1H/q+1;/p-1/b22-13-;.
What are the key properties of (3Z)-3-[[1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-7,8-dimethoxy-1H-isochromen-4-one bromide?
(3Z)-3-[[1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-7,8-dimethoxy-1H-isochromen-4-one bromide has a molecular weight of 486.34 g/mol, XLogP of 0.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-7,8-dimethoxy-1H-isochromen-4-one bromide is sourced from PubChem (CID 122193611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).