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

C24H21FN2O6 — CID 5016034

IUPAC[4-[[[2-(4-fluorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(C=NNC(=O)COc3ccc(F)cc3)cc2)cc1OC
InChIInChI=1S/C24H21FN2O6/c1-30-21-12-5-17(13-22(21)31-2)24(29)33-20-8-3-16(4-9-20)14-26-27-23(28)15-32-19-10-6-18(25)7-11-19/h3-14H,15H2,1-2H3,(H,27,28)
InChIKeyCXBFIJZRFHSODF-UHFFFAOYSA-N
MW452.44 g/mol
LogP3.59
Rot. Bonds9

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

[4-[[[2-(4-fluorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate (PubChem CID 5016034) has the molecular formula C24H21FN2O6 and a molecular weight of 452.44 g/mol. Its IUPAC name is [4-[[[2-(4-fluorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name[4-[[[2-(4-fluorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
PubChem CID5016034
Molecular FormulaC24H21FN2O6
Molecular Weight452.44 g/mol
Exact Mass452.14
IUPAC Name[4-[[[2-(4-fluorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(C=NNC(=O)COc3ccc(F)cc3)cc2)cc1OC
InChIInChI=1S/C24H21FN2O6/c1-30-21-12-5-17(13-22(21)31-2)24(29)33-20-8-3-16(4-9-20)14-26-27-23(28)15-32-19-10-6-18(25)7-11-19/h3-14H,15H2,1-2H3,(H,27,28)
InChIKeyCXBFIJZRFHSODF-UHFFFAOYSA-N
XLogP3.59
TPSA95.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.44
LogP ≤ 53.59
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-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 6114136
N-[(E)-(4-fluorophenyl)methylideneamino]-2-(4-methoxyphenoxy)acetamide
CID 6893389
[4-[[(4-ethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 3514930
[1-[[[2-(4-fluorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate
CID 3361671
[4-[[[2-(2-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 4249598
[3-[[[2-(4-fluorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 3870967
N-[(3,4-dimethoxyphenyl)methylideneamino]-2-(4-methoxyphenoxy)acetamide
CID 4041679
[2-ethoxy-4-[(Z)-[[2-(4-fluorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 6115104
[4-[[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 3809444
[2-methoxy-4-[(Z)-[[2-(2-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 6301184
[4-[(Z)-[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 6271641
[2-methoxy-4-[(E)-[[2-(2-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 45055235

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-(4-fluorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate?
The IUPAC name of [4-[[[2-(4-fluorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate (CID 5016034) is [4-[[[2-(4-fluorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate.
What is the SMILES notation for [4-[[[2-(4-fluorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate?
The canonical SMILES for [4-[[[2-(4-fluorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate is COc1ccc(C(=O)Oc2ccc(C=NNC(=O)COc3ccc(F)cc3)cc2)cc1OC.
What is the InChIKey of [4-[[[2-(4-fluorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate?
The InChIKey is CXBFIJZRFHSODF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2O6/c1-30-21-12-5-17(13-22(21)31-2)24(29)33-20-8-3-16(4-9-20)14-26-27-23(28)15-32-19-10-6-18(25)7-11-19/h3-14H,15H2,1-2H3,(H,27,28).
What are the key properties of [4-[[[2-(4-fluorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate?
[4-[[[2-(4-fluorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate has a molecular weight of 452.44 g/mol, XLogP of 3.59, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[2-(4-fluorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate is sourced from PubChem (CID 5016034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).