[4-[(Z)-[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate

C24H21IN2O4 — CID 6258264

IUPAC[4-[(Z)-[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate
SMILESCc1ccc(OCC(=O)N/N=C\c2ccc(OC(=O)c3ccccc3I)cc2)cc1C
InChIInChI=1S/C24H21IN2O4/c1-16-7-10-20(13-17(16)2)30-15-23(28)27-26-14-18-8-11-19(12-9-18)31-24(29)21-5-3-4-6-22(21)25/h3-14H,15H2,1-2H3,(H,27,28)/b26-14-
InChIKeyZTSGVYRQCJYKAD-WGARJPEWSA-N
MW528.35 g/mol
LogP4.66
Rot. Bonds7

About [4-[(Z)-[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate

[4-[(Z)-[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate (PubChem CID 6258264) has the molecular formula C24H21IN2O4 and a molecular weight of 528.35 g/mol. Its IUPAC name is [4-[(Z)-[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate.

Molecular Properties

Compound Name[4-[(Z)-[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate
PubChem CID6258264
Molecular FormulaC24H21IN2O4
Molecular Weight528.35 g/mol
Exact Mass528.05
IUPAC Name[4-[(Z)-[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate
SMILESCc1ccc(OCC(=O)N/N=C\c2ccc(OC(=O)c3ccccc3I)cc2)cc1C
InChIInChI=1S/C24H21IN2O4/c1-16-7-10-20(13-17(16)2)30-15-23(28)27-26-14-18-8-11-19(12-9-18)31-24(29)21-5-3-4-6-22(21)25/h3-14H,15H2,1-2H3,(H,27,28)/b26-14-
InChIKeyZTSGVYRQCJYKAD-WGARJPEWSA-N
XLogP4.66
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.35
LogP ≤ 54.66
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'}

Analyze [4-[(Z)-[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate with MolForge

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Related Compounds

[4-[[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate
CID 4296831
[4-[[(2-naphthalen-2-yloxyacetyl)hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 4145700
[4-[(Z)-[(2-naphthalen-2-yloxyacetyl)hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 6020754
2-(3,4-dimethylphenoxy)-N-[(4-methylphenyl)methylideneamino]acetamide
CID 71950738
[4-[(Z)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenyl] 2-iodobenzoate
CID 6036518
[4-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate
CID 3649367
methyl 4-[[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]benzoate
CID 4266785
N-[(Z)-(4-acetamidophenyl)methylideneamino]-2-(3,4-dimethylphenoxy)acetamide
CID 9316133
[4-[[[2-(4-phenylmethoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 4609649
N-[(E)-(3,4-dimethylphenyl)methylideneamino]-2-[4-[2-[(2E)-2-[(3,4-dimethylphenyl)methylidene]hydrazinyl]-2-oxoethoxy]phenoxy]acetamide
CID 89119467
[4-[(Z)-(carbamoylhydrazinylidene)methyl]phenyl] 2-iodobenzoate
CID 6024810
2-(3,4-dimethylphenoxy)-N-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 9316162

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate?
The IUPAC name of [4-[(Z)-[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate (CID 6258264) is [4-[(Z)-[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate.
What is the SMILES notation for [4-[(Z)-[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate?
The canonical SMILES for [4-[(Z)-[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate is Cc1ccc(OCC(=O)N/N=C\c2ccc(OC(=O)c3ccccc3I)cc2)cc1C.
What is the InChIKey of [4-[(Z)-[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate?
The InChIKey is ZTSGVYRQCJYKAD-WGARJPEWSA-N. The full InChI is InChI=1S/C24H21IN2O4/c1-16-7-10-20(13-17(16)2)30-15-23(28)27-26-14-18-8-11-19(12-9-18)31-24(29)21-5-3-4-6-22(21)25/h3-14H,15H2,1-2H3,(H,27,28)/b26-14-.
What are the key properties of [4-[(Z)-[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate?
[4-[(Z)-[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate has a molecular weight of 528.35 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate is sourced from PubChem (CID 6258264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).