[4-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate

C26H25ClN2O5 — CID 5190065

IUPAC[4-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)Oc2ccc(C=NNC(=O)COc3cccc(Cl)c3)cc2)cc1
InChIInChI=1S/C26H25ClN2O5/c1-2-3-15-32-22-13-9-20(10-14-22)26(31)34-23-11-7-19(8-12-23)17-28-29-25(30)18-33-24-6-4-5-21(27)16-24/h4-14,16-17H,2-3,15,18H2,1H3,(H,29,30)
InChIKeyWOUPWDIJJPXGDC-UHFFFAOYSA-N
MW480.95 g/mol
LogP5.27
Rot. Bonds11

About [4-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate

[4-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate (PubChem CID 5190065) has the molecular formula C26H25ClN2O5 and a molecular weight of 480.95 g/mol. Its IUPAC name is [4-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate.

Molecular Properties

Compound Name[4-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate
PubChem CID5190065
Molecular FormulaC26H25ClN2O5
Molecular Weight480.95 g/mol
Exact Mass480.15
IUPAC Name[4-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)Oc2ccc(C=NNC(=O)COc3cccc(Cl)c3)cc2)cc1
InChIInChI=1S/C26H25ClN2O5/c1-2-3-15-32-22-13-9-20(10-14-22)26(31)34-23-11-7-19(8-12-23)17-28-29-25(30)18-33-24-6-4-5-21(27)16-24/h4-14,16-17H,2-3,15,18H2,1H3,(H,29,30)
InChIKeyWOUPWDIJJPXGDC-UHFFFAOYSA-N
XLogP5.27
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.95
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate with MolForge

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Related Compounds

[4-[(Z)-[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 6242420
[4-[[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate
CID 4282339
[4-[(Z)-[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate
CID 6257193
[4-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 4984770
[4-[(Z)-[[2-(4-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate
CID 6241654
[4-[[[2-(4-butoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 3401102
[4-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-ethoxybenzoate
CID 4600764
[4-[(Z)-[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate
CID 6261179
[4-[[[2-(4-butylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 5214777
[4-[[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate
CID 5063285
[4-[(Z)-[[2-(4-butoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 6061820
[4-[(Z)-[[2-(4-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate
CID 6027504

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate?
The IUPAC name of [4-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate (CID 5190065) is [4-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate.
What is the SMILES notation for [4-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate?
The canonical SMILES for [4-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate is CCCCOc1ccc(C(=O)Oc2ccc(C=NNC(=O)COc3cccc(Cl)c3)cc2)cc1.
What is the InChIKey of [4-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate?
The InChIKey is WOUPWDIJJPXGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2O5/c1-2-3-15-32-22-13-9-20(10-14-22)26(31)34-23-11-7-19(8-12-23)17-28-29-25(30)18-33-24-6-4-5-21(27)16-24/h4-14,16-17H,2-3,15,18H2,1H3,(H,29,30).
What are the key properties of [4-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate?
[4-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate has a molecular weight of 480.95 g/mol, XLogP of 5.27, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate is sourced from PubChem (CID 5190065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).