[4-bromo-2-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate

C24H18BrClN2O4 — CID 5103095

IUPAC[4-bromo-2-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate
SMILESO=C(COc1cccc(Cl)c1)NN=Cc1cc(Br)ccc1OC(=O)C=Cc1ccccc1
InChIInChI=1S/C24H18BrClN2O4/c25-19-10-11-22(32-24(30)12-9-17-5-2-1-3-6-17)18(13-19)15-27-28-23(29)16-31-21-8-4-7-20(26)14-21/h1-15H,16H2,(H,28,29)
InChIKeyFWNBUKRFRPZUSJ-UHFFFAOYSA-N
MW513.78 g/mol
LogP5.25
Rot. Bonds8

About [4-bromo-2-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate

[4-bromo-2-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate (PubChem CID 5103095) has the molecular formula C24H18BrClN2O4 and a molecular weight of 513.78 g/mol. Its IUPAC name is [4-bromo-2-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate.

Molecular Properties

Compound Name[4-bromo-2-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate
PubChem CID5103095
Molecular FormulaC24H18BrClN2O4
Molecular Weight513.78 g/mol
Exact Mass512.01
IUPAC Name[4-bromo-2-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate
SMILESO=C(COc1cccc(Cl)c1)NN=Cc1cc(Br)ccc1OC(=O)C=Cc1ccccc1
InChIInChI=1S/C24H18BrClN2O4/c25-19-10-11-22(32-24(30)12-9-17-5-2-1-3-6-17)18(13-19)15-27-28-23(29)16-31-21-8-4-7-20(26)14-21/h1-15H,16H2,(H,28,29)
InChIKeyFWNBUKRFRPZUSJ-UHFFFAOYSA-N
XLogP5.25
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.78
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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-[(Z)-[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
CID 6270970
[4-bromo-2-[[[2-(4-phenylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate
CID 4318813
[4-bromo-2-[[[2-(4-fluorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate
CID 4655202
[4-bromo-2-[[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate
CID 4060086
[4-[(Z)-[[2-(3-bromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
CID 6005273
[4-bromo-2-[[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 5199738
[4-bromo-2-[[(2-naphthalen-2-yloxyacetyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 5011763
[4-bromo-2-[[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 3563427
[4-bromo-2-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate
CID 4251218
[4-bromo-2-[[(4-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate
CID 4232502
[4-bromo-2-[[[2-(2-bromo-4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 3931534
[4-bromo-2-[(Z)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
CID 6073791

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate?
The IUPAC name of [4-bromo-2-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate (CID 5103095) is [4-bromo-2-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate.
What is the SMILES notation for [4-bromo-2-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate?
The canonical SMILES for [4-bromo-2-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate is O=C(COc1cccc(Cl)c1)NN=Cc1cc(Br)ccc1OC(=O)C=Cc1ccccc1.
What is the InChIKey of [4-bromo-2-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate?
The InChIKey is FWNBUKRFRPZUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrClN2O4/c25-19-10-11-22(32-24(30)12-9-17-5-2-1-3-6-17)18(13-19)15-27-28-23(29)16-31-21-8-4-7-20(26)14-21/h1-15H,16H2,(H,28,29).
What are the key properties of [4-bromo-2-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate?
[4-bromo-2-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate has a molecular weight of 513.78 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate is sourced from PubChem (CID 5103095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).