[3-amino-2-[4-(2-methoxyethoxy)-2-methylphenyl]-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone

C22H20F2N2O4 — CID 24746457

IUPAC[3-amino-2-[4-(2-methoxyethoxy)-2-methylphenyl]-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone
SMILESCOCCOc1ccc(-c2c(N)c(C(=O)c3ccc(F)cc3F)cc[n+]2[O-])c(C)c1
InChIInChI=1S/C22H20F2N2O4/c1-13-11-15(30-10-9-29-2)4-6-16(13)21-20(25)18(7-8-26(21)28)22(27)17-5-3-14(23)12-19(17)24/h3-8,11-12H,9-10,25H2,1-2H3
InChIKeyFVGOVIUWSDRIRC-UHFFFAOYSA-N
MW414.41 g/mol
LogP3.41
Rot. Bonds7

About [3-amino-2-[4-(2-methoxyethoxy)-2-methylphenyl]-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone

[3-amino-2-[4-(2-methoxyethoxy)-2-methylphenyl]-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone (PubChem CID 24746457) has the molecular formula C22H20F2N2O4 and a molecular weight of 414.41 g/mol. Its IUPAC name is [3-amino-2-[4-(2-methoxyethoxy)-2-methylphenyl]-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone.

Molecular Properties

Compound Name[3-amino-2-[4-(2-methoxyethoxy)-2-methylphenyl]-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone
PubChem CID24746457
Molecular FormulaC22H20F2N2O4
Molecular Weight414.41 g/mol
Exact Mass414.14
IUPAC Name[3-amino-2-[4-(2-methoxyethoxy)-2-methylphenyl]-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone
SMILESCOCCOc1ccc(-c2c(N)c(C(=O)c3ccc(F)cc3F)cc[n+]2[O-])c(C)c1
InChIInChI=1S/C22H20F2N2O4/c1-13-11-15(30-10-9-29-2)4-6-16(13)21-20(25)18(7-8-26(21)28)22(27)17-5-3-14(23)12-19(17)24/h3-8,11-12H,9-10,25H2,1-2H3
InChIKeyFVGOVIUWSDRIRC-UHFFFAOYSA-N
XLogP3.41
TPSA88.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', '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-amino-2-[4-(2-methoxyethoxy)-2-methylphenyl]-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone?
The IUPAC name of [3-amino-2-[4-(2-methoxyethoxy)-2-methylphenyl]-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone (CID 24746457) is [3-amino-2-[4-(2-methoxyethoxy)-2-methylphenyl]-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone.
What is the SMILES notation for [3-amino-2-[4-(2-methoxyethoxy)-2-methylphenyl]-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone?
The canonical SMILES for [3-amino-2-[4-(2-methoxyethoxy)-2-methylphenyl]-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone is COCCOc1ccc(-c2c(N)c(C(=O)c3ccc(F)cc3F)cc[n+]2[O-])c(C)c1.
What is the InChIKey of [3-amino-2-[4-(2-methoxyethoxy)-2-methylphenyl]-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone?
The InChIKey is FVGOVIUWSDRIRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N2O4/c1-13-11-15(30-10-9-29-2)4-6-16(13)21-20(25)18(7-8-26(21)28)22(27)17-5-3-14(23)12-19(17)24/h3-8,11-12H,9-10,25H2,1-2H3.
What are the key properties of [3-amino-2-[4-(2-methoxyethoxy)-2-methylphenyl]-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone?
[3-amino-2-[4-(2-methoxyethoxy)-2-methylphenyl]-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone has a molecular weight of 414.41 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-2-[4-(2-methoxyethoxy)-2-methylphenyl]-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone is sourced from PubChem (CID 24746457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).