[4-[[[2-(4-propylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate

C25H23ClN2O4 — CID 3412337

IUPAC[4-[[[2-(4-propylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
SMILESCCCc1ccc(OCC(=O)NN=Cc2ccc(OC(=O)c3ccc(Cl)cc3)cc2)cc1
InChIInChI=1S/C25H23ClN2O4/c1-2-3-18-4-12-22(13-5-18)31-17-24(29)28-27-16-19-6-14-23(15-7-19)32-25(30)20-8-10-21(26)11-9-20/h4-16H,2-3,17H2,1H3,(H,28,29)
InChIKeyHLDGRJBNUPDUDN-UHFFFAOYSA-N
MW450.92 g/mol
LogP5.04
Rot. Bonds9

About [4-[[[2-(4-propylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate

[4-[[[2-(4-propylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate (PubChem CID 3412337) has the molecular formula C25H23ClN2O4 and a molecular weight of 450.92 g/mol. Its IUPAC name is [4-[[[2-(4-propylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[4-[[[2-(4-propylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
PubChem CID3412337
Molecular FormulaC25H23ClN2O4
Molecular Weight450.92 g/mol
Exact Mass450.13
IUPAC Name[4-[[[2-(4-propylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
SMILESCCCc1ccc(OCC(=O)NN=Cc2ccc(OC(=O)c3ccc(Cl)cc3)cc2)cc1
InChIInChI=1S/C25H23ClN2O4/c1-2-3-18-4-12-22(13-5-18)31-17-24(29)28-27-16-19-6-14-23(15-7-19)32-25(30)20-8-10-21(26)11-9-20/h4-16H,2-3,17H2,1H3,(H,28,29)
InChIKeyHLDGRJBNUPDUDN-UHFFFAOYSA-N
XLogP5.04
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.92
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[[2-(4-butylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 5214777
N-[(Z)-(4-methoxyphenyl)methylideneamino]-2-(4-propylphenoxy)acetamide
CID 6386184
[4-[(Z)-[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 6114136
[4-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate
CID 5190065
[4-[(Z)-[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 6242420
[4-[(hexadecanoylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
CID 75609861
[4-[(dodecanoylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
CID 3458071
N-[(E)-(3,4-dichlorophenyl)methylideneamino]-2-(4-propylphenoxy)acetamide
CID 19182388
[4-[[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 3809444
[4-[(Z)-[[2-(4-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate
CID 6241654
[4-[[[2-(4-bromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 5050842
[4-[(3-phenylpropanoylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
CID 3536655

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-(4-propylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The IUPAC name of [4-[[[2-(4-propylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate (CID 3412337) is [4-[[[2-(4-propylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate.
What is the SMILES notation for [4-[[[2-(4-propylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The canonical SMILES for [4-[[[2-(4-propylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate is CCCc1ccc(OCC(=O)NN=Cc2ccc(OC(=O)c3ccc(Cl)cc3)cc2)cc1.
What is the InChIKey of [4-[[[2-(4-propylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The InChIKey is HLDGRJBNUPDUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O4/c1-2-3-18-4-12-22(13-5-18)31-17-24(29)28-27-16-19-6-14-23(15-7-19)32-25(30)20-8-10-21(26)11-9-20/h4-16H,2-3,17H2,1H3,(H,28,29).
What are the key properties of [4-[[[2-(4-propylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
[4-[[[2-(4-propylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate has a molecular weight of 450.92 g/mol, XLogP of 5.04, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[2-(4-propylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate is sourced from PubChem (CID 3412337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).