[4-[(E)-[[2-(2-bromo-4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate

C23H18BrClN2O5 — CID 46502605

IUPAC[4-[(E)-[[2-(2-bromo-4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
SMILESCOc1ccc(OCC(=O)N/N=C/c2ccc(OC(=O)c3ccccc3Cl)cc2)c(Br)c1
InChIInChI=1S/C23H18BrClN2O5/c1-30-17-10-11-21(19(24)12-17)31-14-22(28)27-26-13-15-6-8-16(9-7-15)32-23(29)18-4-2-3-5-20(18)25/h2-13H,14H2,1H3,(H,27,28)/b26-13+
InChIKeyVLGYWLVUXDGTAP-LGJNPRDNSA-N
MW517.76 g/mol
LogP4.86
Rot. Bonds8

About [4-[(E)-[[2-(2-bromo-4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate

[4-[(E)-[[2-(2-bromo-4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate (PubChem CID 46502605) has the molecular formula C23H18BrClN2O5 and a molecular weight of 517.76 g/mol. Its IUPAC name is [4-[(E)-[[2-(2-bromo-4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate.

Molecular Properties

Compound Name[4-[(E)-[[2-(2-bromo-4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
PubChem CID46502605
Molecular FormulaC23H18BrClN2O5
Molecular Weight517.76 g/mol
Exact Mass516.01
IUPAC Name[4-[(E)-[[2-(2-bromo-4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
SMILESCOc1ccc(OCC(=O)N/N=C/c2ccc(OC(=O)c3ccccc3Cl)cc2)c(Br)c1
InChIInChI=1S/C23H18BrClN2O5/c1-30-17-10-11-21(19(24)12-17)31-14-22(28)27-26-13-15-6-8-16(9-7-15)32-23(29)18-4-2-3-5-20(18)25/h2-13H,14H2,1H3,(H,27,28)/b26-13+
InChIKeyVLGYWLVUXDGTAP-LGJNPRDNSA-N
XLogP4.86
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.76
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 3513116
[4-[(Z)-[[2-(2-bromo-4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 6089934
[4-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 3864997
[4-[(Z)-[[2-(4-tert-butylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 31087564
[4-[(Z)-[[2-(4-butoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 6061820
[4-[(Z)-[[2-(4-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 6014214
[4-[(Z)-[[2-(2-bromo-4-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2-chlorobenzoate
CID 6302856
[4-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 3568299
[4-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate
CID 3688388
[4-[(Z)-[[2-(4-phenylmethoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 6086034
[4-[[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate
CID 2850666
[4-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate
CID 3649367

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[[2-(2-bromo-4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate?
The IUPAC name of [4-[(E)-[[2-(2-bromo-4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate (CID 46502605) is [4-[(E)-[[2-(2-bromo-4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate.
What is the SMILES notation for [4-[(E)-[[2-(2-bromo-4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate?
The canonical SMILES for [4-[(E)-[[2-(2-bromo-4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate is COc1ccc(OCC(=O)N/N=C/c2ccc(OC(=O)c3ccccc3Cl)cc2)c(Br)c1.
What is the InChIKey of [4-[(E)-[[2-(2-bromo-4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate?
The InChIKey is VLGYWLVUXDGTAP-LGJNPRDNSA-N. The full InChI is InChI=1S/C23H18BrClN2O5/c1-30-17-10-11-21(19(24)12-17)31-14-22(28)27-26-13-15-6-8-16(9-7-15)32-23(29)18-4-2-3-5-20(18)25/h2-13H,14H2,1H3,(H,27,28)/b26-13+.
What are the key properties of [4-[(E)-[[2-(2-bromo-4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate?
[4-[(E)-[[2-(2-bromo-4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate has a molecular weight of 517.76 g/mol, XLogP of 4.86, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-[[2-(2-bromo-4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate is sourced from PubChem (CID 46502605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).