[4-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate

C22H14BrCl2N3O4 — CID 3480577

IUPAC[4-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate
SMILESO=C(NN=Cc1ccc(OC(=O)c2ccccc2Br)cc1)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H14BrCl2N3O4/c23-17-4-2-1-3-16(17)22(31)32-15-8-5-13(6-9-15)12-26-28-21(30)20(29)27-14-7-10-18(24)19(25)11-14/h1-12H,(H,27,29)(H,28,30)
InChIKeySNACHOWHBLSIBJ-UHFFFAOYSA-N
MW535.18 g/mol
LogP5.06
Rot. Bonds5

About [4-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate

[4-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate (PubChem CID 3480577) has the molecular formula C22H14BrCl2N3O4 and a molecular weight of 535.18 g/mol. Its IUPAC name is [4-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate.

Molecular Properties

Compound Name[4-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate
PubChem CID3480577
Molecular FormulaC22H14BrCl2N3O4
Molecular Weight535.18 g/mol
Exact Mass532.95
IUPAC Name[4-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate
SMILESO=C(NN=Cc1ccc(OC(=O)c2ccccc2Br)cc1)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H14BrCl2N3O4/c23-17-4-2-1-3-16(17)22(31)32-15-8-5-13(6-9-15)12-26-28-21(30)20(29)27-14-7-10-18(24)19(25)11-14/h1-12H,(H,27,29)(H,28,30)
InChIKeySNACHOWHBLSIBJ-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-[(Z)-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 6296161
[4-[[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate
CID 4988124
[4-[(E)-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 51060935
[4-[[[2-(4-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 5186669
[4-[(Z)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 6000154
[4-[(E)-[[2-(3-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 51060665
[4-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate
CID 45054774
N'-[(2-bromophenyl)methylideneamino]-N-(3,4-dichlorophenyl)oxamide
CID 4147303
[4-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 4687974
[4-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 6123495
[4-[(benzoylhydrazinylidene)methyl]phenyl] 2-bromobenzoate
CID 4522165
N'-[(Z)-[4-(2-anilino-2-oxoethoxy)phenyl]methylideneamino]-N-(3,4-dichlorophenyl)oxamide
CID 94832791

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate?
The IUPAC name of [4-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate (CID 3480577) is [4-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate.
What is the SMILES notation for [4-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate?
The canonical SMILES for [4-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate is O=C(NN=Cc1ccc(OC(=O)c2ccccc2Br)cc1)C(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of [4-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate?
The InChIKey is SNACHOWHBLSIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14BrCl2N3O4/c23-17-4-2-1-3-16(17)22(31)32-15-8-5-13(6-9-15)12-26-28-21(30)20(29)27-14-7-10-18(24)19(25)11-14/h1-12H,(H,27,29)(H,28,30).
What are the key properties of [4-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate?
[4-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate 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-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate is sourced from PubChem (CID 3480577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).