[4-[(E)-[[2-(2-fluorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] pyridine-3-carboxylate

C22H18FN3O5 — CID 6911090

IUPAC[4-[(E)-[[2-(2-fluorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] pyridine-3-carboxylate
SMILESCOc1cc(/C=N/NC(=O)COc2ccccc2F)ccc1OC(=O)c1cccnc1
InChIInChI=1S/C22H18FN3O5/c1-29-20-11-15(8-9-19(20)31-22(28)16-5-4-10-24-13-16)12-25-26-21(27)14-30-18-7-3-2-6-17(18)23/h2-13H,14H2,1H3,(H,26,27)/b25-12+
InChIKeyYJZDOGRXTDAFBA-BRJLIKDPSA-N
MW423.40 g/mol
LogP2.98
Rot. Bonds8

About [4-[(E)-[[2-(2-fluorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] pyridine-3-carboxylate

[4-[(E)-[[2-(2-fluorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] pyridine-3-carboxylate (PubChem CID 6911090) has the molecular formula C22H18FN3O5 and a molecular weight of 423.40 g/mol. Its IUPAC name is [4-[(E)-[[2-(2-fluorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[4-[(E)-[[2-(2-fluorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] pyridine-3-carboxylate
PubChem CID6911090
Molecular FormulaC22H18FN3O5
Molecular Weight423.40 g/mol
Exact Mass423.12
IUPAC Name[4-[(E)-[[2-(2-fluorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] pyridine-3-carboxylate
SMILESCOc1cc(/C=N/NC(=O)COc2ccccc2F)ccc1OC(=O)c1cccnc1
InChIInChI=1S/C22H18FN3O5/c1-29-20-11-15(8-9-19(20)31-22(28)16-5-4-10-24-13-16)12-25-26-21(27)14-30-18-7-3-2-6-17(18)23/h2-13H,14H2,1H3,(H,26,27)/b25-12+
InChIKeyYJZDOGRXTDAFBA-BRJLIKDPSA-N
XLogP2.98
TPSA99.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.40
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[(Z)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] pyridine-3-carboxylate
CID 7428985
[4-[(Z)-[[2-(2-fluorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 29226515
[4-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
CID 3427707
N-[[3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]pyridine-3-carboxamide
CID 1276215
[2-methoxy-4-[[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate
CID 1246963
[2-methoxy-4-[(Z)-[[2-(2-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 6301184
[4-[(Z)-[[2-(2-bromophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
CID 6129506
[2-methoxy-4-[(E)-[[2-(2-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 45055235
[4-[(Z)-[[4-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] pyridine-3-carboxylate
CID 29225530
[2-methoxy-4-[[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 4534440
[2-methoxy-4-[(Z)-[[2-(4-phenylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 6003509
[2-methoxy-4-[(Z)-[(2-methylphenyl)hydrazinylidene]methyl]phenyl] pyridine-3-carboxylate
CID 9014749

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[[2-(2-fluorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] pyridine-3-carboxylate?
The IUPAC name of [4-[(E)-[[2-(2-fluorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] pyridine-3-carboxylate (CID 6911090) is [4-[(E)-[[2-(2-fluorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] pyridine-3-carboxylate.
What is the SMILES notation for [4-[(E)-[[2-(2-fluorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] pyridine-3-carboxylate?
The canonical SMILES for [4-[(E)-[[2-(2-fluorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] pyridine-3-carboxylate is COc1cc(/C=N/NC(=O)COc2ccccc2F)ccc1OC(=O)c1cccnc1.
What is the InChIKey of [4-[(E)-[[2-(2-fluorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] pyridine-3-carboxylate?
The InChIKey is YJZDOGRXTDAFBA-BRJLIKDPSA-N. The full InChI is InChI=1S/C22H18FN3O5/c1-29-20-11-15(8-9-19(20)31-22(28)16-5-4-10-24-13-16)12-25-26-21(27)14-30-18-7-3-2-6-17(18)23/h2-13H,14H2,1H3,(H,26,27)/b25-12+.
What are the key properties of [4-[(E)-[[2-(2-fluorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] pyridine-3-carboxylate?
[4-[(E)-[[2-(2-fluorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] pyridine-3-carboxylate has a molecular weight of 423.40 g/mol, XLogP of 2.98, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-[[2-(2-fluorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] pyridine-3-carboxylate is sourced from PubChem (CID 6911090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).