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

C22H15Cl2IN2O4 — CID 3649367

IUPAC[4-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate
SMILESO=C(COc1ccc(Cl)cc1Cl)NN=Cc1ccc(OC(=O)c2ccccc2I)cc1
InChIInChI=1S/C22H15Cl2IN2O4/c23-15-7-10-20(18(24)11-15)30-13-21(28)27-26-12-14-5-8-16(9-6-14)31-22(29)17-3-1-2-4-19(17)25/h1-12H,13H2,(H,27,28)
InChIKeyRGDCUUBMHZIDQJ-UHFFFAOYSA-N
MW569.18 g/mol
LogP5.35
Rot. Bonds7

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

[4-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate (PubChem CID 3649367) has the molecular formula C22H15Cl2IN2O4 and a molecular weight of 569.18 g/mol. Its IUPAC name is [4-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate.

Molecular Properties

Compound Name[4-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate
PubChem CID3649367
Molecular FormulaC22H15Cl2IN2O4
Molecular Weight569.18 g/mol
Exact Mass567.95
IUPAC Name[4-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate
SMILESO=C(COc1ccc(Cl)cc1Cl)NN=Cc1ccc(OC(=O)c2ccccc2I)cc1
InChIInChI=1S/C22H15Cl2IN2O4/c23-15-7-10-20(18(24)11-15)30-13-21(28)27-26-12-14-5-8-16(9-6-14)31-22(29)17-3-1-2-4-19(17)25/h1-12H,13H2,(H,27,28)
InChIKeyRGDCUUBMHZIDQJ-UHFFFAOYSA-N
XLogP5.35
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.18
LogP ≤ 55.35
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-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate
CID 4296831
[4-[(Z)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenyl] 2-iodobenzoate
CID 6036518
N-[(E)-benzylideneamino]-2-(2,4-dichlorophenoxy)acetamide
CID 6870666
[4-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 4077360
[4-[(Z)-[[2-(2-bromo-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate
CID 6250640
[4-[(Z)-[(2-iodobenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 6270486
[4-[(Z)-[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate
CID 6258264
[3-[(E)-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 45054818
[4-[(E)-[[2-(2-bromo-4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 46502605
2-(2,4-dichlorophenoxy)-N-[(Z)-(4-hydroxy-3-iodophenyl)methylideneamino]acetamide
CID 136718750
2-[4-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetamide
CID 1233295
[4-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate
CID 3688388

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate?
The IUPAC name of [4-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate (CID 3649367) is [4-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate.
What is the SMILES notation for [4-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate?
The canonical SMILES for [4-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate is O=C(COc1ccc(Cl)cc1Cl)NN=Cc1ccc(OC(=O)c2ccccc2I)cc1.
What is the InChIKey of [4-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate?
The InChIKey is RGDCUUBMHZIDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl2IN2O4/c23-15-7-10-20(18(24)11-15)30-13-21(28)27-26-12-14-5-8-16(9-6-14)31-22(29)17-3-1-2-4-19(17)25/h1-12H,13H2,(H,27,28).
What are the key properties of [4-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate?
[4-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate has a molecular weight of 569.18 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate is sourced from PubChem (CID 3649367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).