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

C29H22BrClN2O5 — CID 51060454

IUPAC[4-bromo-2-[(E)-[[2-(4-phenylmethoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
SMILESO=C(COc1ccc(OCc2ccccc2)cc1)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1Cl
InChIInChI=1S/C29H22BrClN2O5/c30-22-10-15-27(38-29(35)25-8-4-5-9-26(25)31)21(16-22)17-32-33-28(34)19-37-24-13-11-23(12-14-24)36-18-20-6-2-1-3-7-20/h1-17H,18-19H2,(H,33,34)/b32-17+
InChIKeyIREWLERPWULORQ-VTNSRFBWSA-N
MW593.86 g/mol
LogP6.43
Rot. Bonds10

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

[4-bromo-2-[(E)-[[2-(4-phenylmethoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate (PubChem CID 51060454) has the molecular formula C29H22BrClN2O5 and a molecular weight of 593.86 g/mol. Its IUPAC name is [4-bromo-2-[(E)-[[2-(4-phenylmethoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate.

Molecular Properties

Compound Name[4-bromo-2-[(E)-[[2-(4-phenylmethoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
PubChem CID51060454
Molecular FormulaC29H22BrClN2O5
Molecular Weight593.86 g/mol
Exact Mass592.04
IUPAC Name[4-bromo-2-[(E)-[[2-(4-phenylmethoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
SMILESO=C(COc1ccc(OCc2ccccc2)cc1)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1Cl
InChIInChI=1S/C29H22BrClN2O5/c30-22-10-15-27(38-29(35)25-8-4-5-9-26(25)31)21(16-22)17-32-33-28(34)19-37-24-13-11-23(12-14-24)36-18-20-6-2-1-3-7-20/h1-17H,18-19H2,(H,33,34)/b32-17+
InChIKeyIREWLERPWULORQ-VTNSRFBWSA-N
XLogP6.43
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.86
LogP ≤ 56.43
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] 2-chlorobenzoate
CID 3563427
[4-bromo-2-[[(2-naphthalen-2-yloxyacetyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 5011763
[4-bromo-2-[[[2-(2-bromo-4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 3931534
N-[(5-bromo-2-ethoxyphenyl)methylideneamino]-2-(4-phenylmethoxyphenoxy)acetamide
CID 4260574
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(4-phenylmethoxyphenoxy)acetamide
CID 135683134
[4-[(Z)-[[2-(4-phenylmethoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 6086034
[4-bromo-2-[(Z)-[(4-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 6270059
[4-bromo-2-[(E)-[[2-(4-butylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 45055320
[4-bromo-2-[(Z)-[[2-(2-bromo-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 6157941
[4-bromo-2-[[(2-phenoxyacetyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 5146175
[4-bromo-2-[[[2-(4-butoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 3267651
[4-bromo-2-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 3673507

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[(E)-[[2-(4-phenylmethoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate?
The IUPAC name of [4-bromo-2-[(E)-[[2-(4-phenylmethoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate (CID 51060454) is [4-bromo-2-[(E)-[[2-(4-phenylmethoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate.
What is the SMILES notation for [4-bromo-2-[(E)-[[2-(4-phenylmethoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate?
The canonical SMILES for [4-bromo-2-[(E)-[[2-(4-phenylmethoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate is O=C(COc1ccc(OCc2ccccc2)cc1)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1Cl.
What is the InChIKey of [4-bromo-2-[(E)-[[2-(4-phenylmethoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate?
The InChIKey is IREWLERPWULORQ-VTNSRFBWSA-N. The full InChI is InChI=1S/C29H22BrClN2O5/c30-22-10-15-27(38-29(35)25-8-4-5-9-26(25)31)21(16-22)17-32-33-28(34)19-37-24-13-11-23(12-14-24)36-18-20-6-2-1-3-7-20/h1-17H,18-19H2,(H,33,34)/b32-17+.
What are the key properties of [4-bromo-2-[(E)-[[2-(4-phenylmethoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate?
[4-bromo-2-[(E)-[[2-(4-phenylmethoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate has a molecular weight of 593.86 g/mol, XLogP of 6.43, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[(E)-[[2-(4-phenylmethoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate is sourced from PubChem (CID 51060454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).