2-[(E)-C-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-N-hydroxycarbonimidoyl]pyridine-4-carboxylic acid

C21H17FN2O4 — CID 137251997

IUPAC2-[(E)-C-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-N-hydroxycarbonimidoyl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(/C(Cc2ccc(OCc3ccc(F)cc3)cc2)=N/O)c1
InChIInChI=1S/C21H17FN2O4/c22-17-5-1-15(2-6-17)13-28-18-7-3-14(4-8-18)11-20(24-27)19-12-16(21(25)26)9-10-23-19/h1-10,12,27H,11,13H2,(H,25,26)/b24-20+
InChIKeyWGFKWSKHONIRNH-HIXSDJFHSA-N
MW380.38 g/mol
LogP3.92
Rot. Bonds7

About 2-[(E)-C-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-N-hydroxycarbonimidoyl]pyridine-4-carboxylic acid

2-[(E)-C-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-N-hydroxycarbonimidoyl]pyridine-4-carboxylic acid (PubChem CID 137251997) has the molecular formula C21H17FN2O4 and a molecular weight of 380.38 g/mol. Its IUPAC name is 2-[(E)-C-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-N-hydroxycarbonimidoyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[(E)-C-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-N-hydroxycarbonimidoyl]pyridine-4-carboxylic acid
PubChem CID137251997
Molecular FormulaC21H17FN2O4
Molecular Weight380.38 g/mol
Exact Mass380.12
IUPAC Name2-[(E)-C-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-N-hydroxycarbonimidoyl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(/C(Cc2ccc(OCc3ccc(F)cc3)cc2)=N/O)c1
InChIInChI=1S/C21H17FN2O4/c22-17-5-1-15(2-6-17)13-28-18-7-3-14(4-8-18)11-20(24-27)19-12-16(21(25)26)9-10-23-19/h1-10,12,27H,11,13H2,(H,25,26)/b24-20+
InChIKeyWGFKWSKHONIRNH-HIXSDJFHSA-N
XLogP3.92
TPSA92.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(E)-C-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]-N-hydroxycarbonimidoyl]pyridine-4-carboxylate
CID 137251926
2-[(E)-C-(4-fluorophenyl)-N-hydroxycarbonimidoyl]pyridine-4-carboxylic acid
CID 137251931
2-[4-[(4-fluorophenyl)methoxy]phenyl]-N'-hydroxyethanimidamide
CID 24692353
2-[(Z)-C-[(3-aminophenoxy)methyl]-N-hydroxycarbonimidoyl]pyridine-4-carboxylic acid
CID 137246231
5-[(4-fluorophenoxy)methyl]pyridine-3-carboxylic acid
CID 117212713
4-[[4-[(E)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126242674
3-[[4-[(4-fluorophenyl)methoxy]benzoyl]amino]benzoic acid
CID 139501079
4-[(3,5-difluorophenyl)methoxy]benzoic acid
CID 112694437
5-[4-[(4-fluorophenyl)methoxy]phenyl]-2-hydroxy-4-oxopent-2-enoic acid
CID 66789734
2-[5-[(4-fluorophenyl)methoxy]-4-methylpyrazol-1-yl]pyridine-4-carboxylic acid
CID 90204893
3,5-difluoro-4-[(4-fluorophenyl)methoxy]benzoic acid
CID 79887700
4-[[4-(2-oxopropyl)phenoxy]methyl]benzoic acid
CID 115493805

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-C-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-N-hydroxycarbonimidoyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[(E)-C-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-N-hydroxycarbonimidoyl]pyridine-4-carboxylic acid (CID 137251997) is 2-[(E)-C-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-N-hydroxycarbonimidoyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[(E)-C-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-N-hydroxycarbonimidoyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[(E)-C-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-N-hydroxycarbonimidoyl]pyridine-4-carboxylic acid is O=C(O)c1ccnc(/C(Cc2ccc(OCc3ccc(F)cc3)cc2)=N/O)c1.
What is the InChIKey of 2-[(E)-C-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-N-hydroxycarbonimidoyl]pyridine-4-carboxylic acid?
The InChIKey is WGFKWSKHONIRNH-HIXSDJFHSA-N. The full InChI is InChI=1S/C21H17FN2O4/c22-17-5-1-15(2-6-17)13-28-18-7-3-14(4-8-18)11-20(24-27)19-12-16(21(25)26)9-10-23-19/h1-10,12,27H,11,13H2,(H,25,26)/b24-20+.
What are the key properties of 2-[(E)-C-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-N-hydroxycarbonimidoyl]pyridine-4-carboxylic acid?
2-[(E)-C-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-N-hydroxycarbonimidoyl]pyridine-4-carboxylic acid has a molecular weight of 380.38 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-C-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-N-hydroxycarbonimidoyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 137251997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).