[4-[(Z)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenyl] 2-iodobenzoate

C26H19IN2O4 — CID 6036518

IUPAC[4-[(Z)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenyl] 2-iodobenzoate
SMILESO=C(COc1cccc2ccccc12)N/N=C\c1ccc(OC(=O)c2ccccc2I)cc1
InChIInChI=1S/C26H19IN2O4/c27-23-10-4-3-9-22(23)26(31)33-20-14-12-18(13-15-20)16-28-29-25(30)17-32-24-11-5-7-19-6-1-2-8-21(19)24/h1-16H,17H2,(H,29,30)/b28-16-
InChIKeyQUUQHPSTSSGJPE-NTFVMDSBSA-N
MW550.35 g/mol
LogP5.19
Rot. Bonds7

About [4-[(Z)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenyl] 2-iodobenzoate

[4-[(Z)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenyl] 2-iodobenzoate (PubChem CID 6036518) has the molecular formula C26H19IN2O4 and a molecular weight of 550.35 g/mol. Its IUPAC name is [4-[(Z)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenyl] 2-iodobenzoate.

Molecular Properties

Compound Name[4-[(Z)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenyl] 2-iodobenzoate
PubChem CID6036518
Molecular FormulaC26H19IN2O4
Molecular Weight550.35 g/mol
Exact Mass550.04
IUPAC Name[4-[(Z)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenyl] 2-iodobenzoate
SMILESO=C(COc1cccc2ccccc12)N/N=C\c1ccc(OC(=O)c2ccccc2I)cc1
InChIInChI=1S/C26H19IN2O4/c27-23-10-4-3-9-22(23)26(31)33-20-14-12-18(13-15-20)16-28-29-25(30)17-32-24-11-5-7-19-6-1-2-8-21(19)24/h1-16H,17H2,(H,29,30)/b28-16-
InChIKeyQUUQHPSTSSGJPE-NTFVMDSBSA-N
XLogP5.19
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.35
LogP ≤ 55.19
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-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate
CID 3688388
2-naphthalen-1-yloxy-N-[[4-[[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenyl]methylideneamino]acetamide
CID 3274359
[4-[[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate
CID 4296831
[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-[[[2-(4-phenylmethoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate
CID 3481729
4-[[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]benzoic acid
CID 958505
[4-[(Z)-[[2-(2-bromo-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate
CID 6250640
[4-[[[2-(4-bromonaphthalen-1-yl)acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate
CID 3423321
[4-[(Z)-(carbamoylhydrazinylidene)methyl]phenyl] 2-iodobenzoate
CID 6024810
[4-[[(2-naphthalen-1-ylacetyl)hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate
CID 4090058
N-[[4-(dimethylamino)phenyl]methylideneamino]-2-naphthalen-1-yloxyacetamide
CID 773201

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenyl] 2-iodobenzoate?
The IUPAC name of [4-[(Z)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenyl] 2-iodobenzoate (CID 6036518) is [4-[(Z)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenyl] 2-iodobenzoate.
What is the SMILES notation for [4-[(Z)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenyl] 2-iodobenzoate?
The canonical SMILES for [4-[(Z)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenyl] 2-iodobenzoate is O=C(COc1cccc2ccccc12)N/N=C\c1ccc(OC(=O)c2ccccc2I)cc1.
What is the InChIKey of [4-[(Z)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenyl] 2-iodobenzoate?
The InChIKey is QUUQHPSTSSGJPE-NTFVMDSBSA-N. The full InChI is InChI=1S/C26H19IN2O4/c27-23-10-4-3-9-22(23)26(31)33-20-14-12-18(13-15-20)16-28-29-25(30)17-32-24-11-5-7-19-6-1-2-8-21(19)24/h1-16H,17H2,(H,29,30)/b28-16-.
What are the key properties of [4-[(Z)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenyl] 2-iodobenzoate?
[4-[(Z)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenyl] 2-iodobenzoate has a molecular weight of 550.35 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenyl] 2-iodobenzoate is sourced from PubChem (CID 6036518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).