[3-[(Z)-[[2-(4-bromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate

C22H16BrClN2O4 — CID 6015502

IUPAC[3-[(Z)-[[2-(4-bromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
SMILESO=C(COc1ccc(Br)cc1)N/N=C\c1cccc(OC(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C22H16BrClN2O4/c23-17-6-10-19(11-7-17)29-14-21(27)26-25-13-15-2-1-3-20(12-15)30-22(28)16-4-8-18(24)9-5-16/h1-13H,14H2,(H,26,27)/b25-13-
InChIKeyXCYUYUHCZKQNCW-MXAYSNPKSA-N
MW487.74 g/mol
LogP4.85
Rot. Bonds7

About [3-[(Z)-[[2-(4-bromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate

[3-[(Z)-[[2-(4-bromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate (PubChem CID 6015502) has the molecular formula C22H16BrClN2O4 and a molecular weight of 487.74 g/mol. Its IUPAC name is [3-[(Z)-[[2-(4-bromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[3-[(Z)-[[2-(4-bromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
PubChem CID6015502
Molecular FormulaC22H16BrClN2O4
Molecular Weight487.74 g/mol
Exact Mass486.00
IUPAC Name[3-[(Z)-[[2-(4-bromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
SMILESO=C(COc1ccc(Br)cc1)N/N=C\c1cccc(OC(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C22H16BrClN2O4/c23-17-6-10-19(11-7-17)29-14-21(27)26-25-13-15-2-1-3-20(12-15)30-22(28)16-4-8-18(24)9-5-16/h1-13H,14H2,(H,26,27)/b25-13-
InChIKeyXCYUYUHCZKQNCW-MXAYSNPKSA-N
XLogP4.85
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.74
LogP ≤ 54.85
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

[3-[(Z)-[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 6069123
[3-[[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 1138454
[4-[[[2-(4-bromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 5050842
[3-[(Z)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 6261655
[3-[[[2-(4-fluorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 3870967
[3-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 1246148
[4-[(E)-[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-bromobenzoate
CID 6322365
[3-[(Z)-[[2-(4-fluorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 6174146
[4-[(Z)-[[2-(4-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 6391696
[4-[(Z)-[(2-naphthalen-2-yloxyacetyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 6047889
[4-[[[2-(4-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 5081384
[3-[[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 2852890

Frequently Asked Questions

What is the IUPAC name of [3-[(Z)-[[2-(4-bromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The IUPAC name of [3-[(Z)-[[2-(4-bromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate (CID 6015502) is [3-[(Z)-[[2-(4-bromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate.
What is the SMILES notation for [3-[(Z)-[[2-(4-bromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The canonical SMILES for [3-[(Z)-[[2-(4-bromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate is O=C(COc1ccc(Br)cc1)N/N=C\c1cccc(OC(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of [3-[(Z)-[[2-(4-bromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The InChIKey is XCYUYUHCZKQNCW-MXAYSNPKSA-N. The full InChI is InChI=1S/C22H16BrClN2O4/c23-17-6-10-19(11-7-17)29-14-21(27)26-25-13-15-2-1-3-20(12-15)30-22(28)16-4-8-18(24)9-5-16/h1-13H,14H2,(H,26,27)/b25-13-.
What are the key properties of [3-[(Z)-[[2-(4-bromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
[3-[(Z)-[[2-(4-bromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate has a molecular weight of 487.74 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(Z)-[[2-(4-bromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate is sourced from PubChem (CID 6015502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).