[4-[(E)-[[4-[(2,4-dichlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-ethoxybenzoate

C31H26Cl2N2O6 — CID 51062009

IUPAC[4-[(E)-[[4-[(2,4-dichlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccc(OCc4ccc(Cl)cc4Cl)cc3)cc2OC)cc1
InChIInChI=1S/C31H26Cl2N2O6/c1-3-39-25-13-8-22(9-14-25)31(37)41-28-15-4-20(16-29(28)38-2)18-34-35-30(36)21-6-11-26(12-7-21)40-19-23-5-10-24(32)17-27(23)33/h4-18H,3,19H2,1-2H3,(H,35,36)/b34-18+
InChIKeyXPWACROVHMTREC-FABQOPTDSA-N
MW593.46 g/mol
LogP6.96
Rot. Bonds11

About [4-[(E)-[[4-[(2,4-dichlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-ethoxybenzoate

[4-[(E)-[[4-[(2,4-dichlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-ethoxybenzoate (PubChem CID 51062009) has the molecular formula C31H26Cl2N2O6 and a molecular weight of 593.46 g/mol. Its IUPAC name is [4-[(E)-[[4-[(2,4-dichlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-ethoxybenzoate.

Molecular Properties

Compound Name[4-[(E)-[[4-[(2,4-dichlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-ethoxybenzoate
PubChem CID51062009
Molecular FormulaC31H26Cl2N2O6
Molecular Weight593.46 g/mol
Exact Mass592.12
IUPAC Name[4-[(E)-[[4-[(2,4-dichlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccc(OCc4ccc(Cl)cc4Cl)cc3)cc2OC)cc1
InChIInChI=1S/C31H26Cl2N2O6/c1-3-39-25-13-8-22(9-14-25)31(37)41-28-15-4-20(16-29(28)38-2)18-34-35-30(36)21-6-11-26(12-7-21)40-19-23-5-10-24(32)17-27(23)33/h4-18H,3,19H2,1-2H3,(H,35,36)/b34-18+
InChIKeyXPWACROVHMTREC-FABQOPTDSA-N
XLogP6.96
TPSA95.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.46
LogP ≤ 56.96
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-[(2,4-dichlorophenyl)methoxy]-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]benzamide
CID 51061815
[4-[(E)-[[4-[(2,4-dichlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate
CID 51061742
[4-[[(4-butoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 5107096
[4-[(Z)-[(4-butoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 6272067
[4-[[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate
CID 3763073
N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-4-ethoxybenzamide
CID 124537190
[4-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-ethoxybenzoate
CID 3777566
N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-ethoxybenzamide
CID 6166221
[2-ethoxy-4-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 5044572
4-chloro-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 94847907
N-[(E)-[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-ethoxybenzamide
CID 17246357
[4-[[(4-butoxybenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate
CID 3735265

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[[4-[(2,4-dichlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-ethoxybenzoate?
The IUPAC name of [4-[(E)-[[4-[(2,4-dichlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-ethoxybenzoate (CID 51062009) is [4-[(E)-[[4-[(2,4-dichlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-ethoxybenzoate.
What is the SMILES notation for [4-[(E)-[[4-[(2,4-dichlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-ethoxybenzoate?
The canonical SMILES for [4-[(E)-[[4-[(2,4-dichlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-ethoxybenzoate is CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccc(OCc4ccc(Cl)cc4Cl)cc3)cc2OC)cc1.
What is the InChIKey of [4-[(E)-[[4-[(2,4-dichlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-ethoxybenzoate?
The InChIKey is XPWACROVHMTREC-FABQOPTDSA-N. The full InChI is InChI=1S/C31H26Cl2N2O6/c1-3-39-25-13-8-22(9-14-25)31(37)41-28-15-4-20(16-29(28)38-2)18-34-35-30(36)21-6-11-26(12-7-21)40-19-23-5-10-24(32)17-27(23)33/h4-18H,3,19H2,1-2H3,(H,35,36)/b34-18+.
What are the key properties of [4-[(E)-[[4-[(2,4-dichlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-ethoxybenzoate?
[4-[(E)-[[4-[(2,4-dichlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-ethoxybenzoate has a molecular weight of 593.46 g/mol, XLogP of 6.96, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-[[4-[(2,4-dichlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-ethoxybenzoate is sourced from PubChem (CID 51062009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).