ethyl 2-[(E)-C-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]-N-hydroxycarbonimidoyl]pyridine-4-carboxylate

C23H21FN2O4 — CID 137251926

IUPACethyl 2-[(E)-C-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]-N-hydroxycarbonimidoyl]pyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(/C(Cc2cccc(OCc3ccc(F)cc3)c2)=N/O)c1
InChIInChI=1S/C23H21FN2O4/c1-2-29-23(27)18-10-11-25-21(14-18)22(26-28)13-17-4-3-5-20(12-17)30-15-16-6-8-19(24)9-7-16/h3-12,14,28H,2,13,15H2,1H3/b26-22+
InChIKeyFTZMEDXKSNKVQN-XTCLZLMSSA-N
MW408.43 g/mol
LogP4.40
Rot. Bonds8

About ethyl 2-[(E)-C-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]-N-hydroxycarbonimidoyl]pyridine-4-carboxylate

ethyl 2-[(E)-C-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]-N-hydroxycarbonimidoyl]pyridine-4-carboxylate (PubChem CID 137251926) has the molecular formula C23H21FN2O4 and a molecular weight of 408.43 g/mol. Its IUPAC name is ethyl 2-[(E)-C-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]-N-hydroxycarbonimidoyl]pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(E)-C-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]-N-hydroxycarbonimidoyl]pyridine-4-carboxylate
PubChem CID137251926
Molecular FormulaC23H21FN2O4
Molecular Weight408.43 g/mol
Exact Mass408.15
IUPAC Nameethyl 2-[(E)-C-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]-N-hydroxycarbonimidoyl]pyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(/C(Cc2cccc(OCc3ccc(F)cc3)c2)=N/O)c1
InChIInChI=1S/C23H21FN2O4/c1-2-29-23(27)18-10-11-25-21(14-18)22(26-28)13-17-4-3-5-20(12-17)30-15-16-6-8-19(24)9-7-16/h3-12,14,28H,2,13,15H2,1H3/b26-22+
InChIKeyFTZMEDXKSNKVQN-XTCLZLMSSA-N
XLogP4.40
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-chlorophenyl)methyl]-N-hydroxycarbonimidoyl]pyridine-4-carboxylate
CID 137251974
2-[(E)-C-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-N-hydroxycarbonimidoyl]pyridine-4-carboxylic acid
CID 137251997
prop-2-ynyl 3-[(4-fluorophenyl)methoxy]benzoate
CID 91681581
ethyl 4-[(3-acetylphenoxy)methyl]benzoate
CID 925874
3-[(4-fluorophenyl)methoxy]benzamide
CID 18354605
[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 3-[(4-fluorophenyl)methoxy]benzoate
CID 30992535
diethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 11393300
ethyl (E)-3-hydroxy-2-[(3-phenylmethoxyphenyl)methyl]prop-2-enoate
CID 10543118
1-fluoro-4-[(3-methoxyphenoxy)methyl]benzene
CID 59165653
ethyl 1-[3-[(4-fluorophenyl)methoxy]benzoyl]piperidine-4-carboxylate
CID 51110016
1-fluoro-4-[(3-phenylmethoxyphenoxy)methyl]benzene
CID 57107453
1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl 3-[(4-fluorophenyl)methoxy]benzoate
CID 55546268

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(E)-C-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]-N-hydroxycarbonimidoyl]pyridine-4-carboxylate?
The IUPAC name of ethyl 2-[(E)-C-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]-N-hydroxycarbonimidoyl]pyridine-4-carboxylate (CID 137251926) is ethyl 2-[(E)-C-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]-N-hydroxycarbonimidoyl]pyridine-4-carboxylate.
What is the SMILES notation for ethyl 2-[(E)-C-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]-N-hydroxycarbonimidoyl]pyridine-4-carboxylate?
The canonical SMILES for ethyl 2-[(E)-C-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]-N-hydroxycarbonimidoyl]pyridine-4-carboxylate is CCOC(=O)c1ccnc(/C(Cc2cccc(OCc3ccc(F)cc3)c2)=N/O)c1.
What is the InChIKey of ethyl 2-[(E)-C-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]-N-hydroxycarbonimidoyl]pyridine-4-carboxylate?
The InChIKey is FTZMEDXKSNKVQN-XTCLZLMSSA-N. The full InChI is InChI=1S/C23H21FN2O4/c1-2-29-23(27)18-10-11-25-21(14-18)22(26-28)13-17-4-3-5-20(12-17)30-15-16-6-8-19(24)9-7-16/h3-12,14,28H,2,13,15H2,1H3/b26-22+.
What are the key properties of ethyl 2-[(E)-C-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]-N-hydroxycarbonimidoyl]pyridine-4-carboxylate?
ethyl 2-[(E)-C-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]-N-hydroxycarbonimidoyl]pyridine-4-carboxylate has a molecular weight of 408.43 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(E)-C-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]-N-hydroxycarbonimidoyl]pyridine-4-carboxylate is sourced from PubChem (CID 137251926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).