[4-[(Z)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] pyridine-3-carboxylate

C22H18FN3O4 — CID 7428985

IUPAC[4-[(Z)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] pyridine-3-carboxylate
SMILESCOc1cc(/C=N\NC(=O)Cc2ccc(F)cc2)ccc1OC(=O)c1cccnc1
InChIInChI=1S/C22H18FN3O4/c1-29-20-11-16(6-9-19(20)30-22(28)17-3-2-10-24-14-17)13-25-26-21(27)12-15-4-7-18(23)8-5-15/h2-11,13-14H,12H2,1H3,(H,26,27)/b25-13-
InChIKeyITUVADJHUOTMAU-MXAYSNPKSA-N
MW407.40 g/mol
LogP3.14
Rot. Bonds7

About [4-[(Z)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] pyridine-3-carboxylate

[4-[(Z)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] pyridine-3-carboxylate (PubChem CID 7428985) has the molecular formula C22H18FN3O4 and a molecular weight of 407.40 g/mol. Its IUPAC name is [4-[(Z)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[4-[(Z)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] pyridine-3-carboxylate
PubChem CID7428985
Molecular FormulaC22H18FN3O4
Molecular Weight407.40 g/mol
Exact Mass407.13
IUPAC Name[4-[(Z)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] pyridine-3-carboxylate
SMILESCOc1cc(/C=N\NC(=O)Cc2ccc(F)cc2)ccc1OC(=O)c1cccnc1
InChIInChI=1S/C22H18FN3O4/c1-29-20-11-16(6-9-19(20)30-22(28)17-3-2-10-24-14-17)13-25-26-21(27)12-15-4-7-18(23)8-5-15/h2-11,13-14H,12H2,1H3,(H,26,27)/b25-13-
InChIKeyITUVADJHUOTMAU-MXAYSNPKSA-N
XLogP3.14
TPSA89.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(E)-[[2-(2-fluorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] pyridine-3-carboxylate
CID 6911090
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(4-fluorophenyl)acetamide
CID 124557656
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-pyridin-3-ylacetamide
CID 19167941
[4-[(Z)-[[2-(3,4-dimethoxyphenyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-fluorobenzoate
CID 5447050
[2-methoxy-4-[(E)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] furan-2-carboxylate
CID 6896381
[4-[(Z)-[[4-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] pyridine-3-carboxylate
CID 29225530
[4-[(E)-[(2,6-dimethylphenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenyl] pyridine-3-carboxylate
CID 18275337
N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylacetamide
CID 3561561
N-[2-[2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]pyridine-3-carboxamide
CID 5207082
[2-methoxy-4-[(Z)-[(2-methylphenyl)hydrazinylidene]methyl]phenyl] pyridine-3-carboxylate
CID 9014749
[2-methoxy-4-[[(2,4,6-trichlorophenyl)hydrazinylidene]methyl]phenyl] pyridine-3-carboxylate
CID 4031795
2-(4-fluorophenyl)-N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
CID 126229463

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] pyridine-3-carboxylate?
The IUPAC name of [4-[(Z)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] pyridine-3-carboxylate (CID 7428985) is [4-[(Z)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] pyridine-3-carboxylate.
What is the SMILES notation for [4-[(Z)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] pyridine-3-carboxylate?
The canonical SMILES for [4-[(Z)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] pyridine-3-carboxylate is COc1cc(/C=N\NC(=O)Cc2ccc(F)cc2)ccc1OC(=O)c1cccnc1.
What is the InChIKey of [4-[(Z)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] pyridine-3-carboxylate?
The InChIKey is ITUVADJHUOTMAU-MXAYSNPKSA-N. The full InChI is InChI=1S/C22H18FN3O4/c1-29-20-11-16(6-9-19(20)30-22(28)17-3-2-10-24-14-17)13-25-26-21(27)12-15-4-7-18(23)8-5-15/h2-11,13-14H,12H2,1H3,(H,26,27)/b25-13-.
What are the key properties of [4-[(Z)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] pyridine-3-carboxylate?
[4-[(Z)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] pyridine-3-carboxylate has a molecular weight of 407.40 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] pyridine-3-carboxylate is sourced from PubChem (CID 7428985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).