[4-[(Z)-[(2-iodobenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate

C21H13Cl2IN2O3 — CID 6270486

IUPAC[4-[(Z)-[(2-iodobenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
SMILESO=C(Oc1ccc(/C=N\NC(=O)c2ccccc2I)cc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H13Cl2IN2O3/c22-14-7-10-16(18(23)11-14)21(28)29-15-8-5-13(6-9-15)12-25-26-20(27)17-3-1-2-4-19(17)24/h1-12H,(H,26,27)/b25-12-
InChIKeyUMDVGMKQAFRBMV-ROTLSHHCSA-N
MW539.16 g/mol
LogP5.58
Rot. Bonds5

About [4-[(Z)-[(2-iodobenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate

[4-[(Z)-[(2-iodobenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate (PubChem CID 6270486) has the molecular formula C21H13Cl2IN2O3 and a molecular weight of 539.16 g/mol. Its IUPAC name is [4-[(Z)-[(2-iodobenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[4-[(Z)-[(2-iodobenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
PubChem CID6270486
Molecular FormulaC21H13Cl2IN2O3
Molecular Weight539.16 g/mol
Exact Mass537.93
IUPAC Name[4-[(Z)-[(2-iodobenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
SMILESO=C(Oc1ccc(/C=N\NC(=O)c2ccccc2I)cc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H13Cl2IN2O3/c22-14-7-10-16(18(23)11-14)21(28)29-15-8-5-13(6-9-15)12-25-26-20(27)17-3-1-2-4-19(17)24/h1-12H,(H,26,27)/b25-12-
InChIKeyUMDVGMKQAFRBMV-ROTLSHHCSA-N
XLogP5.58
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.16
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-bromobenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 6123495
[4-[(benzoylhydrazinylidene)methyl]phenyl] 2,4-dichlorobenzoate
CID 3422845
[4-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate
CID 45054774
[2-ethoxy-4-[(E)-[(2-iodobenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 51060422
[4-[[(2-iodobenzoyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate
CID 75087729
[4-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate
CID 3649367
[4-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 5185562
[4-[(Z)-[(2-hydroxy-2,2-diphenylacetyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 41271342
[4-[[[2,2-bis(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 3544117
[4-[(Z)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 6083944
[4-[(Z)-[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 6060453
[4-[(Z)-[(2-methylbenzoyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 6109937

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[(2-iodobenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?
The IUPAC name of [4-[(Z)-[(2-iodobenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate (CID 6270486) is [4-[(Z)-[(2-iodobenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate.
What is the SMILES notation for [4-[(Z)-[(2-iodobenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?
The canonical SMILES for [4-[(Z)-[(2-iodobenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate is O=C(Oc1ccc(/C=N\NC(=O)c2ccccc2I)cc1)c1ccc(Cl)cc1Cl.
What is the InChIKey of [4-[(Z)-[(2-iodobenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?
The InChIKey is UMDVGMKQAFRBMV-ROTLSHHCSA-N. The full InChI is InChI=1S/C21H13Cl2IN2O3/c22-14-7-10-16(18(23)11-14)21(28)29-15-8-5-13(6-9-15)12-25-26-20(27)17-3-1-2-4-19(17)24/h1-12H,(H,26,27)/b25-12-.
What are the key properties of [4-[(Z)-[(2-iodobenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?
[4-[(Z)-[(2-iodobenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate has a molecular weight of 539.16 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[(2-iodobenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate is sourced from PubChem (CID 6270486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).