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

C23H18BrClN2O5 — CID 5112810

IUPAC[4-bromo-2-[[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
SMILESCOc1ccc(OCC(=O)NN=Cc2cc(Br)ccc2OC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H18BrClN2O5/c1-30-19-7-9-20(10-8-19)31-14-22(28)27-26-13-16-12-17(24)4-11-21(16)32-23(29)15-2-5-18(25)6-3-15/h2-13H,14H2,1H3,(H,27,28)
InChIKeyMWQVNLLBUJDAEX-UHFFFAOYSA-N
MW517.76 g/mol
LogP4.86
Rot. Bonds8

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

[4-bromo-2-[[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate (PubChem CID 5112810) has the molecular formula C23H18BrClN2O5 and a molecular weight of 517.76 g/mol. Its IUPAC name is [4-bromo-2-[[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[4-bromo-2-[[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
PubChem CID5112810
Molecular FormulaC23H18BrClN2O5
Molecular Weight517.76 g/mol
Exact Mass516.01
IUPAC Name[4-bromo-2-[[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
SMILESCOc1ccc(OCC(=O)NN=Cc2cc(Br)ccc2OC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H18BrClN2O5/c1-30-19-7-9-20(10-8-19)31-14-22(28)27-26-13-16-12-17(24)4-11-21(16)32-23(29)15-2-5-18(25)6-3-15/h2-13H,14H2,1H3,(H,27,28)
InChIKeyMWQVNLLBUJDAEX-UHFFFAOYSA-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-bromo-2-[[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 4166243
[4-bromo-2-[[[2-(4-butylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 3439612
[4-bromo-2-[[(2-naphthalen-2-yloxyacetyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 5194527
[3-(4-chlorobenzoyl)oxy-4-[(Z)-[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 6027022
[4-bromo-2-[[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 4619201
[4-bromo-2-[[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 5199738
[4-bromo-2-[[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 3823880
[4-bromo-2-[[(2-phenoxyacetyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 5146175
[4-bromo-2-[[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 3563427
[4-bromo-2-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 3973444
[4-bromo-2-[(Z)-[[2-(2,5-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 6075626
[4-bromo-2-[(Z)-[[2-(4-phenylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 6167576

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The IUPAC name of [4-bromo-2-[[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate (CID 5112810) is [4-bromo-2-[[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate.
What is the SMILES notation for [4-bromo-2-[[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The canonical SMILES for [4-bromo-2-[[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate is COc1ccc(OCC(=O)NN=Cc2cc(Br)ccc2OC(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of [4-bromo-2-[[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The InChIKey is MWQVNLLBUJDAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrClN2O5/c1-30-19-7-9-20(10-8-19)31-14-22(28)27-26-13-16-12-17(24)4-11-21(16)32-23(29)15-2-5-18(25)6-3-15/h2-13H,14H2,1H3,(H,27,28).
What are the key properties of [4-bromo-2-[[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
[4-bromo-2-[[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-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-bromo-2-[[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate is sourced from PubChem (CID 5112810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).