[4-bromo-2-[[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate

C22H14BrCl2N3O4 — CID 3693192

IUPAC[4-bromo-2-[[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
SMILESO=C(NN=Cc1cc(Br)ccc1OC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C22H14BrCl2N3O4/c23-15-3-10-19(32-22(31)13-1-4-16(24)5-2-13)14(11-15)12-26-28-21(30)20(29)27-18-8-6-17(25)7-9-18/h1-12H,(H,27,29)(H,28,30)
InChIKeyYMERKZPGNMQMBT-UHFFFAOYSA-N
MW535.18 g/mol
LogP5.06
Rot. Bonds5

About [4-bromo-2-[[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate

[4-bromo-2-[[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate (PubChem CID 3693192) has the molecular formula C22H14BrCl2N3O4 and a molecular weight of 535.18 g/mol. Its IUPAC name is [4-bromo-2-[[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[4-bromo-2-[[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
PubChem CID3693192
Molecular FormulaC22H14BrCl2N3O4
Molecular Weight535.18 g/mol
Exact Mass532.95
IUPAC Name[4-bromo-2-[[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
SMILESO=C(NN=Cc1cc(Br)ccc1OC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C22H14BrCl2N3O4/c23-15-3-10-19(32-22(31)13-1-4-16(24)5-2-13)14(11-15)12-26-28-21(30)20(29)27-18-8-6-17(25)7-9-18/h1-12H,(H,27,29)(H,28,30)
InChIKeyYMERKZPGNMQMBT-UHFFFAOYSA-N
XLogP5.06
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.18
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'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-(3-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 3846996
[4-bromo-2-[[(4-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 3534843
[4-bromo-2-[(E)-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 45055255
[2-[(Z)-[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 6290283
[2-[[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]-4-bromophenyl] 4-methoxybenzoate
CID 3265252
methyl 4-[[2-[(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate
CID 133240884
[4-bromo-2-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 4638286
[4-bromo-2-[[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 3846842
[2-[(Z)-[[2,2-bis(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]-4-bromophenyl] 4-chlorobenzoate
CID 6063373
[4-bromo-2-[[[2-(4-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 5011844
[4-bromo-2-[[(2-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 4155422
[4-bromo-2-[[[2-(4-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 3856790

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The IUPAC name of [4-bromo-2-[[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate (CID 3693192) is [4-bromo-2-[[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate.
What is the SMILES notation for [4-bromo-2-[[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The canonical SMILES for [4-bromo-2-[[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate is O=C(NN=Cc1cc(Br)ccc1OC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of [4-bromo-2-[[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The InChIKey is YMERKZPGNMQMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14BrCl2N3O4/c23-15-3-10-19(32-22(31)13-1-4-16(24)5-2-13)14(11-15)12-26-28-21(30)20(29)27-18-8-6-17(25)7-9-18/h1-12H,(H,27,29)(H,28,30).
What are the key properties of [4-bromo-2-[[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
[4-bromo-2-[[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate has a molecular weight of 535.18 g/mol, XLogP of 5.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate is sourced from PubChem (CID 3693192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).