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

C22H15BrClFN2O4 — CID 3992636

IUPAC[4-[[[2-(2-bromo-4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate
SMILESO=C(COc1ccc(Cl)cc1Br)NN=Cc1ccc(OC(=O)c2cccc(F)c2)cc1
InChIInChI=1S/C22H15BrClFN2O4/c23-19-11-16(24)6-9-20(19)30-13-21(28)27-26-12-14-4-7-18(8-5-14)31-22(29)15-2-1-3-17(25)10-15/h1-12H,13H2,(H,27,28)
InChIKeyXLNYZVKDUAWIMN-UHFFFAOYSA-N
MW505.73 g/mol
LogP4.99
Rot. Bonds7

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

[4-[[[2-(2-bromo-4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate (PubChem CID 3992636) has the molecular formula C22H15BrClFN2O4 and a molecular weight of 505.73 g/mol. Its IUPAC name is [4-[[[2-(2-bromo-4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate.

Molecular Properties

Compound Name[4-[[[2-(2-bromo-4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate
PubChem CID3992636
Molecular FormulaC22H15BrClFN2O4
Molecular Weight505.73 g/mol
Exact Mass503.99
IUPAC Name[4-[[[2-(2-bromo-4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate
SMILESO=C(COc1ccc(Cl)cc1Br)NN=Cc1ccc(OC(=O)c2cccc(F)c2)cc1
InChIInChI=1S/C22H15BrClFN2O4/c23-19-11-16(24)6-9-20(19)30-13-21(28)27-26-12-14-4-7-18(8-5-14)31-22(29)15-2-1-3-17(25)10-15/h1-12H,13H2,(H,27,28)
InChIKeyXLNYZVKDUAWIMN-UHFFFAOYSA-N
XLogP4.99
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.73
LogP ≤ 54.99
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-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate
CID 1154108
[4-[(Z)-[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate
CID 6247206
[4-[[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate
CID 1246997
[4-[(Z)-[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate
CID 6257193
2-(2-bromo-4-chlorophenoxy)-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide
CID 135479274
[4-[[[2-[(4-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate
CID 3424101
[4-[(E)-[[2-(2-bromo-4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 46502605
[4-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 4105164
[4-[(Z)-[[2-(2-bromo-4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 6089934
[4-[[[2-(2,3-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 3338510
[4-[(E)-[[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-fluorobenzoate
CID 6894950
2-(2,4-dichlorophenoxy)-N-[(4-fluorophenyl)methylideneamino]acetamide
CID 667961

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-(2-bromo-4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate?
The IUPAC name of [4-[[[2-(2-bromo-4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate (CID 3992636) is [4-[[[2-(2-bromo-4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate.
What is the SMILES notation for [4-[[[2-(2-bromo-4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate?
The canonical SMILES for [4-[[[2-(2-bromo-4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate is O=C(COc1ccc(Cl)cc1Br)NN=Cc1ccc(OC(=O)c2cccc(F)c2)cc1.
What is the InChIKey of [4-[[[2-(2-bromo-4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate?
The InChIKey is XLNYZVKDUAWIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrClFN2O4/c23-19-11-16(24)6-9-20(19)30-13-21(28)27-26-12-14-4-7-18(8-5-14)31-22(29)15-2-1-3-17(25)10-15/h1-12H,13H2,(H,27,28).
What are the key properties of [4-[[[2-(2-bromo-4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate?
[4-[[[2-(2-bromo-4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate has a molecular weight of 505.73 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[2-(2-bromo-4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate is sourced from PubChem (CID 3992636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).