[4-[[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate

C22H16ClIN2O4 — CID 4296831

IUPAC[4-[[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate
SMILESO=C(COc1ccc(Cl)cc1)NN=Cc1ccc(OC(=O)c2ccccc2I)cc1
InChIInChI=1S/C22H16ClIN2O4/c23-16-7-11-17(12-8-16)29-14-21(27)26-25-13-15-5-9-18(10-6-15)30-22(28)19-3-1-2-4-20(19)24/h1-13H,14H2,(H,26,27)
InChIKeyIVKKFXJWFXTUQL-UHFFFAOYSA-N
MW534.74 g/mol
LogP4.69
Rot. Bonds7

About [4-[[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate

[4-[[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate (PubChem CID 4296831) has the molecular formula C22H16ClIN2O4 and a molecular weight of 534.74 g/mol. Its IUPAC name is [4-[[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate.

Molecular Properties

Compound Name[4-[[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate
PubChem CID4296831
Molecular FormulaC22H16ClIN2O4
Molecular Weight534.74 g/mol
Exact Mass533.98
IUPAC Name[4-[[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate
SMILESO=C(COc1ccc(Cl)cc1)NN=Cc1ccc(OC(=O)c2ccccc2I)cc1
InChIInChI=1S/C22H16ClIN2O4/c23-16-7-11-17(12-8-16)29-14-21(27)26-25-13-15-5-9-18(10-6-15)30-22(28)19-3-1-2-4-20(19)24/h1-13H,14H2,(H,26,27)
InChIKeyIVKKFXJWFXTUQL-UHFFFAOYSA-N
XLogP4.69
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.74
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate
CID 3649367
[4-[(Z)-[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate
CID 6258264
[4-[(Z)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenyl] 2-iodobenzoate
CID 6036518
[4-[(Z)-[[2-(4-phenylmethoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 6086034
[4-[(Z)-[[2-(4-tert-butylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 31087564
[4-[(Z)-[[2-(4-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 6014214
[4-[(Z)-[[2-(4-butoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 6061820
[4-[(Z)-(carbamoylhydrazinylidene)methyl]phenyl] 2-iodobenzoate
CID 6024810
[4-[(Z)-[(2-iodobenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 6270486
[4-[(Z)-[[2-(4-ethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 6166956
2-(4-chlorophenoxy)-N-[[4-(trifluoromethoxy)phenyl]methylideneamino]acetamide
CID 4996194
[4-[(Z)-[[2-(2-bromo-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate
CID 6250640

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate?
The IUPAC name of [4-[[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate (CID 4296831) is [4-[[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate.
What is the SMILES notation for [4-[[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate?
The canonical SMILES for [4-[[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate is O=C(COc1ccc(Cl)cc1)NN=Cc1ccc(OC(=O)c2ccccc2I)cc1.
What is the InChIKey of [4-[[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate?
The InChIKey is IVKKFXJWFXTUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClIN2O4/c23-16-7-11-17(12-8-16)29-14-21(27)26-25-13-15-5-9-18(10-6-15)30-22(28)19-3-1-2-4-20(19)24/h1-13H,14H2,(H,26,27).
What are the key properties of [4-[[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate?
[4-[[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate has a molecular weight of 534.74 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate is sourced from PubChem (CID 4296831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).