[4-[(E)-[[2-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate

C28H20Cl2N2O4 — CID 51060610

IUPAC[4-[(E)-[[2-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
SMILESO=C(Oc1ccc(/C=N/NC(=O)c2ccccc2OCc2ccc(Cl)cc2)cc1)c1ccccc1Cl
InChIInChI=1S/C28H20Cl2N2O4/c29-21-13-9-20(10-14-21)18-35-26-8-4-2-6-24(26)27(33)32-31-17-19-11-15-22(16-12-19)36-28(34)23-5-1-3-7-25(23)30/h1-17H,18H2,(H,32,33)/b31-17+
InChIKeyXTTBATMWEIGFAM-KBVAKVRCSA-N
MW519.38 g/mol
LogP6.56
Rot. Bonds8

About [4-[(E)-[[2-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate

[4-[(E)-[[2-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate (PubChem CID 51060610) has the molecular formula C28H20Cl2N2O4 and a molecular weight of 519.38 g/mol. Its IUPAC name is [4-[(E)-[[2-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate.

Molecular Properties

Compound Name[4-[(E)-[[2-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
PubChem CID51060610
Molecular FormulaC28H20Cl2N2O4
Molecular Weight519.38 g/mol
Exact Mass518.08
IUPAC Name[4-[(E)-[[2-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
SMILESO=C(Oc1ccc(/C=N/NC(=O)c2ccccc2OCc2ccc(Cl)cc2)cc1)c1ccccc1Cl
InChIInChI=1S/C28H20Cl2N2O4/c29-21-13-9-20(10-14-21)18-35-26-8-4-2-6-24(26)27(33)32-31-17-19-11-15-22(16-12-19)36-28(34)23-5-1-3-7-25(23)30/h1-17H,18H2,(H,32,33)/b31-17+
InChIKeyXTTBATMWEIGFAM-KBVAKVRCSA-N
XLogP6.56
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.38
LogP ≤ 56.56
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-[(E)-[[2-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 51060148
[4-[[[2-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate
CID 5165137
2-[(4-chlorophenyl)methoxy]-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
CID 6901788
N-[(Z)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-methoxybenzamide
CID 5437477
2-[(4-chlorophenyl)methoxy]-N-[(2-chlorophenyl)methylideneamino]benzamide
CID 75087398
2-[(2-chlorophenyl)methoxy]-N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 19657392
[4-[(Z)-[[2-(4-phenylmethoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 6086034
N-[(Z)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 6046963
[4-[(Z)-[(2-methylbenzoyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 6109937
2-[(4-chlorophenyl)methoxy]-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 4582846
N-[(4-hydroxyphenyl)methylideneamino]-2-phenylmethoxybenzamide
CID 4937790
[4-[(Z)-[(4-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 6031077

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[[2-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate?
The IUPAC name of [4-[(E)-[[2-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate (CID 51060610) is [4-[(E)-[[2-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate.
What is the SMILES notation for [4-[(E)-[[2-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate?
The canonical SMILES for [4-[(E)-[[2-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate is O=C(Oc1ccc(/C=N/NC(=O)c2ccccc2OCc2ccc(Cl)cc2)cc1)c1ccccc1Cl.
What is the InChIKey of [4-[(E)-[[2-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate?
The InChIKey is XTTBATMWEIGFAM-KBVAKVRCSA-N. The full InChI is InChI=1S/C28H20Cl2N2O4/c29-21-13-9-20(10-14-21)18-35-26-8-4-2-6-24(26)27(33)32-31-17-19-11-15-22(16-12-19)36-28(34)23-5-1-3-7-25(23)30/h1-17H,18H2,(H,32,33)/b31-17+.
What are the key properties of [4-[(E)-[[2-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate?
[4-[(E)-[[2-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate has a molecular weight of 519.38 g/mol, XLogP of 6.56, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-[[2-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate is sourced from PubChem (CID 51060610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).