[3-[[[2-(4-fluorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate

C23H19FN2O5 — CID 3870967

IUPAC[3-[[[2-(4-fluorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2cccc(C=NNC(=O)COc3ccc(F)cc3)c2)cc1
InChIInChI=1S/C23H19FN2O5/c1-29-19-9-5-17(6-10-19)23(28)31-21-4-2-3-16(13-21)14-25-26-22(27)15-30-20-11-7-18(24)8-12-20/h2-14H,15H2,1H3,(H,26,27)
InChIKeyXBLJDZURQPDFAO-UHFFFAOYSA-N
MW422.41 g/mol
LogP3.58
Rot. Bonds8

About [3-[[[2-(4-fluorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate

[3-[[[2-(4-fluorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate (PubChem CID 3870967) has the molecular formula C23H19FN2O5 and a molecular weight of 422.41 g/mol. Its IUPAC name is [3-[[[2-(4-fluorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[3-[[[2-(4-fluorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
PubChem CID3870967
Molecular FormulaC23H19FN2O5
Molecular Weight422.41 g/mol
Exact Mass422.13
IUPAC Name[3-[[[2-(4-fluorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2cccc(C=NNC(=O)COc3ccc(F)cc3)c2)cc1
InChIInChI=1S/C23H19FN2O5/c1-29-19-9-5-17(6-10-19)23(28)31-21-4-2-3-16(13-21)14-25-26-22(27)15-30-20-11-7-18(24)8-12-20/h2-14H,15H2,1H3,(H,26,27)
InChIKeyXBLJDZURQPDFAO-UHFFFAOYSA-N
XLogP3.58
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.41
LogP ≤ 53.58
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

[3-[(E)-[[2-(2-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 51060419
[4-[(Z)-[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 6114136
N-[(E)-(4-fluorophenyl)methylideneamino]-2-(4-methoxyphenoxy)acetamide
CID 6893389
[4-[[[2-(4-fluorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 5016034
[3-[(Z)-[[2-(4-bromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 6015502
[4-[(Z)-[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 6271641
[3-[(hexadecanoylhydrazinylidene)methyl]phenyl] 4-methoxybenzoate
CID 3792883
[3-[[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 1138454
[3-[(Z)-[[2-(4-fluorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 6174146
[3-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 1001770
[3-[[(4-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 3728498
[4-[[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 3809444

Frequently Asked Questions

What is the IUPAC name of [3-[[[2-(4-fluorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate?
The IUPAC name of [3-[[[2-(4-fluorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate (CID 3870967) is [3-[[[2-(4-fluorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate.
What is the SMILES notation for [3-[[[2-(4-fluorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate?
The canonical SMILES for [3-[[[2-(4-fluorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2cccc(C=NNC(=O)COc3ccc(F)cc3)c2)cc1.
What is the InChIKey of [3-[[[2-(4-fluorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate?
The InChIKey is XBLJDZURQPDFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN2O5/c1-29-19-9-5-17(6-10-19)23(28)31-21-4-2-3-16(13-21)14-25-26-22(27)15-30-20-11-7-18(24)8-12-20/h2-14H,15H2,1H3,(H,26,27).
What are the key properties of [3-[[[2-(4-fluorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate?
[3-[[[2-(4-fluorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate has a molecular weight of 422.41 g/mol, XLogP of 3.58, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[[2-(4-fluorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate is sourced from PubChem (CID 3870967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).