[4-[[(2-iodobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate

C17H15IN2O4 — CID 1008577

IUPAC[4-[[(2-iodobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate
SMILESCOc1cc(C=NNC(=O)c2ccccc2I)ccc1OC(C)=O
InChIInChI=1S/C17H15IN2O4/c1-11(21)24-15-8-7-12(9-16(15)23-2)10-19-20-17(22)13-5-3-4-6-14(13)18/h3-10H,1-2H3,(H,20,22)
InChIKeyNKHXJKBZKBSKNM-UHFFFAOYSA-N
MW438.22 g/mol
LogP2.99
Rot. Bonds5

About [4-[[(2-iodobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate

[4-[[(2-iodobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate (PubChem CID 1008577) has the molecular formula C17H15IN2O4 and a molecular weight of 438.22 g/mol. Its IUPAC name is [4-[[(2-iodobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate.

Molecular Properties

Compound Name[4-[[(2-iodobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate
PubChem CID1008577
Molecular FormulaC17H15IN2O4
Molecular Weight438.22 g/mol
Exact Mass438.01
IUPAC Name[4-[[(2-iodobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate
SMILESCOc1cc(C=NNC(=O)c2ccccc2I)ccc1OC(C)=O
InChIInChI=1S/C17H15IN2O4/c1-11(21)24-15-8-7-12(9-16(15)23-2)10-19-20-17(22)13-5-3-4-6-14(13)18/h3-10H,1-2H3,(H,20,22)
InChIKeyNKHXJKBZKBSKNM-UHFFFAOYSA-N
XLogP2.99
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.22
LogP ≤ 52.99
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-[[(2-iodobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate with MolForge

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Related Compounds

[4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate
CID 1009993
[2-methoxy-4-[[(4-phenylbenzoyl)hydrazinylidene]methyl]phenyl] acetate
CID 1008575
[4-[[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate
CID 4507669
2-iodo-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
CID 5379610
[2-methoxy-4-[(Z)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 2-iodobenzoate
CID 6154171
[4-[(Z)-[[2-[(2-iodobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
CID 124632208
[4-[(E)-[(4-fluorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate
CID 6323018
[2-methoxy-4-[[(2-phenylacetyl)hydrazinylidene]methyl]phenyl] acetate
CID 932190
[4-[[(3-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate
CID 715847
[4-[[[2-[(2-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate
CID 3503807
N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-iodobenzamide
CID 6158921
N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-2-fluorobenzamide
CID 6907962

Frequently Asked Questions

What is the IUPAC name of [4-[[(2-iodobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate?
The IUPAC name of [4-[[(2-iodobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate (CID 1008577) is [4-[[(2-iodobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate.
What is the SMILES notation for [4-[[(2-iodobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate?
The canonical SMILES for [4-[[(2-iodobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate is COc1cc(C=NNC(=O)c2ccccc2I)ccc1OC(C)=O.
What is the InChIKey of [4-[[(2-iodobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate?
The InChIKey is NKHXJKBZKBSKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15IN2O4/c1-11(21)24-15-8-7-12(9-16(15)23-2)10-19-20-17(22)13-5-3-4-6-14(13)18/h3-10H,1-2H3,(H,20,22).
What are the key properties of [4-[[(2-iodobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate?
[4-[[(2-iodobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate has a molecular weight of 438.22 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2-iodobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate is sourced from PubChem (CID 1008577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).