[4-[[2-(2,4-dichlorophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-butoxybenzoate

C27H26Cl2N2O5 — CID 3481397

IUPAC[4-[[2-(2,4-dichlorophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)Oc2ccc(C=NNC(=O)C(C)Oc3ccc(Cl)cc3Cl)cc2)cc1
InChIInChI=1S/C27H26Cl2N2O5/c1-3-4-15-34-22-12-7-20(8-13-22)27(33)36-23-10-5-19(6-11-23)17-30-31-26(32)18(2)35-25-14-9-21(28)16-24(25)29/h5-14,16-18H,3-4,15H2,1-2H3,(H,31,32)
InChIKeyCHFIZGLMNCRMLB-UHFFFAOYSA-N
MW529.42 g/mol
LogP6.31
Rot. Bonds11

About [4-[[2-(2,4-dichlorophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-butoxybenzoate

[4-[[2-(2,4-dichlorophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-butoxybenzoate (PubChem CID 3481397) has the molecular formula C27H26Cl2N2O5 and a molecular weight of 529.42 g/mol. Its IUPAC name is [4-[[2-(2,4-dichlorophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-butoxybenzoate.

Molecular Properties

Compound Name[4-[[2-(2,4-dichlorophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-butoxybenzoate
PubChem CID3481397
Molecular FormulaC27H26Cl2N2O5
Molecular Weight529.42 g/mol
Exact Mass528.12
IUPAC Name[4-[[2-(2,4-dichlorophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)Oc2ccc(C=NNC(=O)C(C)Oc3ccc(Cl)cc3Cl)cc2)cc1
InChIInChI=1S/C27H26Cl2N2O5/c1-3-4-15-34-22-12-7-20(8-13-22)27(33)36-23-10-5-19(6-11-23)17-30-31-26(32)18(2)35-25-14-9-21(28)16-24(25)29/h5-14,16-18H,3-4,15H2,1-2H3,(H,31,32)
InChIKeyCHFIZGLMNCRMLB-UHFFFAOYSA-N
XLogP6.31
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.42
LogP ≤ 56.31
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'}

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Related Compounds

[4-[[[2,2-bis(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate
CID 3591748
2-(2,4-dichlorophenoxy)-N-[(4-phenylmethoxyphenyl)methylideneamino]propanamide
CID 3295271
[4-bromo-2-[(E)-[2-(2,4-dichlorophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 51060328
[4-[(E)-(acetylhydrazinylidene)methyl]phenyl] 4-butoxybenzoate
CID 6029290
[4-[[2-(3-chlorophenoxy)propanoylhydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 3835751
[4-[[(4-butoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-butoxybenzoate
CID 4077367
[4-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate
CID 5190065
2-(2,4-dichlorophenoxy)-N-(4-heptoxyphenyl)propanamide
CID 4951504
[4-[(E)-[4-(2,4-dichlorophenoxy)butanoylhydrazinylidene]methyl]phenyl] benzoate
CID 44791031
[4-[(Z)-[[2-(4-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate
CID 6241654
[4-[(E)-[2-(3-chlorophenoxy)propanoylhydrazinylidene]methyl]phenyl] 3-chlorobenzoate
CID 44722050
[4-[(Z)-(acetylhydrazinylidene)methyl]phenyl] 4-propoxybenzoate
CID 6382908

Frequently Asked Questions

What is the IUPAC name of [4-[[2-(2,4-dichlorophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-butoxybenzoate?
The IUPAC name of [4-[[2-(2,4-dichlorophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-butoxybenzoate (CID 3481397) is [4-[[2-(2,4-dichlorophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-butoxybenzoate.
What is the SMILES notation for [4-[[2-(2,4-dichlorophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-butoxybenzoate?
The canonical SMILES for [4-[[2-(2,4-dichlorophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-butoxybenzoate is CCCCOc1ccc(C(=O)Oc2ccc(C=NNC(=O)C(C)Oc3ccc(Cl)cc3Cl)cc2)cc1.
What is the InChIKey of [4-[[2-(2,4-dichlorophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-butoxybenzoate?
The InChIKey is CHFIZGLMNCRMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2N2O5/c1-3-4-15-34-22-12-7-20(8-13-22)27(33)36-23-10-5-19(6-11-23)17-30-31-26(32)18(2)35-25-14-9-21(28)16-24(25)29/h5-14,16-18H,3-4,15H2,1-2H3,(H,31,32).
What are the key properties of [4-[[2-(2,4-dichlorophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-butoxybenzoate?
[4-[[2-(2,4-dichlorophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-butoxybenzoate has a molecular weight of 529.42 g/mol, XLogP of 6.31, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(2,4-dichlorophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-butoxybenzoate is sourced from PubChem (CID 3481397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).