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

C22H15BrCl2N2O4 — CID 3563427

IUPAC[4-bromo-2-[[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
SMILESO=C(COc1ccc(Cl)cc1)NN=Cc1cc(Br)ccc1OC(=O)c1ccccc1Cl
InChIInChI=1S/C22H15BrCl2N2O4/c23-15-5-10-20(31-22(29)18-3-1-2-4-19(18)25)14(11-15)12-26-27-21(28)13-30-17-8-6-16(24)7-9-17/h1-12H,13H2,(H,27,28)
InChIKeyBHGQCPTUMIDKJJ-UHFFFAOYSA-N
MW522.18 g/mol
LogP5.50
Rot. Bonds7

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

[4-bromo-2-[[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate (PubChem CID 3563427) has the molecular formula C22H15BrCl2N2O4 and a molecular weight of 522.18 g/mol. Its IUPAC name is [4-bromo-2-[[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate.

Molecular Properties

Compound Name[4-bromo-2-[[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
PubChem CID3563427
Molecular FormulaC22H15BrCl2N2O4
Molecular Weight522.18 g/mol
Exact Mass519.96
IUPAC Name[4-bromo-2-[[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
SMILESO=C(COc1ccc(Cl)cc1)NN=Cc1cc(Br)ccc1OC(=O)c1ccccc1Cl
InChIInChI=1S/C22H15BrCl2N2O4/c23-15-5-10-20(31-22(29)18-3-1-2-4-19(18)25)14(11-15)12-26-27-21(28)13-30-17-8-6-16(24)7-9-17/h1-12H,13H2,(H,27,28)
InChIKeyBHGQCPTUMIDKJJ-UHFFFAOYSA-N
XLogP5.50
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.18
LogP ≤ 55.50
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-bromo-2-[(E)-[[2-(4-phenylmethoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 51060454
[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
[4-bromo-2-[[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 4166243
[4-bromo-2-[[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 5112810
[4-bromo-2-[(Z)-[[2-(2-bromo-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 6157941
[4-bromo-2-[[[2-(4-butylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 3439612
[4-bromo-2-[(E)-[[2-(4-butylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 45055320
[4-bromo-2-[[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 5199738
[4-bromo-2-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 3673507
[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

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate?
The IUPAC name of [4-bromo-2-[[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate (CID 3563427) is [4-bromo-2-[[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate.
What is the SMILES notation for [4-bromo-2-[[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate?
The canonical SMILES for [4-bromo-2-[[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate is O=C(COc1ccc(Cl)cc1)NN=Cc1cc(Br)ccc1OC(=O)c1ccccc1Cl.
What is the InChIKey of [4-bromo-2-[[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate?
The InChIKey is BHGQCPTUMIDKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrCl2N2O4/c23-15-5-10-20(31-22(29)18-3-1-2-4-19(18)25)14(11-15)12-26-27-21(28)13-30-17-8-6-16(24)7-9-17/h1-12H,13H2,(H,27,28).
What are the key properties of [4-bromo-2-[[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate?
[4-bromo-2-[[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate has a molecular weight of 522.18 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate is sourced from PubChem (CID 3563427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).