[3-[[[2-(4-iodo-2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 5-nitrofuran-2-carboxylate

C22H18IN3O7 — CID 1154023

IUPAC[3-[[[2-(4-iodo-2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 5-nitrofuran-2-carboxylate
SMILESCc1cc(I)cc(C)c1OCC(=O)NN=Cc1cccc(OC(=O)c2ccc([N+](=O)[O-])o2)c1
InChIInChI=1S/C22H18IN3O7/c1-13-8-16(23)9-14(2)21(13)31-12-19(27)25-24-11-15-4-3-5-17(10-15)32-22(28)18-6-7-20(33-18)26(29)30/h3-11H,12H2,1-2H3,(H,25,27)
InChIKeyVLFKMHRQKSGIBB-UHFFFAOYSA-N
MW563.30 g/mol
LogP4.16
Rot. Bonds8

About [3-[[[2-(4-iodo-2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 5-nitrofuran-2-carboxylate

[3-[[[2-(4-iodo-2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 5-nitrofuran-2-carboxylate (PubChem CID 1154023) has the molecular formula C22H18IN3O7 and a molecular weight of 563.30 g/mol. Its IUPAC name is [3-[[[2-(4-iodo-2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 5-nitrofuran-2-carboxylate.

Molecular Properties

Compound Name[3-[[[2-(4-iodo-2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 5-nitrofuran-2-carboxylate
PubChem CID1154023
Molecular FormulaC22H18IN3O7
Molecular Weight563.30 g/mol
Exact Mass563.02
IUPAC Name[3-[[[2-(4-iodo-2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 5-nitrofuran-2-carboxylate
SMILESCc1cc(I)cc(C)c1OCC(=O)NN=Cc1cccc(OC(=O)c2ccc([N+](=O)[O-])o2)c1
InChIInChI=1S/C22H18IN3O7/c1-13-8-16(23)9-14(2)21(13)31-12-19(27)25-24-11-15-4-3-5-17(10-15)32-22(28)18-6-7-20(33-18)26(29)30/h3-11H,12H2,1-2H3,(H,25,27)
InChIKeyVLFKMHRQKSGIBB-UHFFFAOYSA-N
XLogP4.16
TPSA133.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.30
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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

[3-[(E)-[[2-(2-bromo-4,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 94842182
[3-[[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 1238281
N-[(Z)-(5-hydroxy-2-nitrophenyl)methylideneamino]-2-(4-iodo-2,6-dimethylphenoxy)acetamide
CID 5447838
[3-[[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 2852890
[3-[[[2-(4-tert-butyl-2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,5-dinitrobenzoate
CID 3095551
[3-[(E)-[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 46502107
2-(4-iodophenoxy)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide
CID 5334791
N-[(E)-furan-2-ylmethylideneamino]-2-(4-iodo-2,6-dimethylphenoxy)acetamide
CID 6040206
[3-[(Z)-[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 6069123
[3-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 1246148
N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-iodo-2,6-dimethylphenoxy)acetamide
CID 136791946
[3-[[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate
CID 1138536

Frequently Asked Questions

What is the IUPAC name of [3-[[[2-(4-iodo-2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 5-nitrofuran-2-carboxylate?
The IUPAC name of [3-[[[2-(4-iodo-2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 5-nitrofuran-2-carboxylate (CID 1154023) is [3-[[[2-(4-iodo-2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 5-nitrofuran-2-carboxylate.
What is the SMILES notation for [3-[[[2-(4-iodo-2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 5-nitrofuran-2-carboxylate?
The canonical SMILES for [3-[[[2-(4-iodo-2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 5-nitrofuran-2-carboxylate is Cc1cc(I)cc(C)c1OCC(=O)NN=Cc1cccc(OC(=O)c2ccc([N+](=O)[O-])o2)c1.
What is the InChIKey of [3-[[[2-(4-iodo-2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 5-nitrofuran-2-carboxylate?
The InChIKey is VLFKMHRQKSGIBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18IN3O7/c1-13-8-16(23)9-14(2)21(13)31-12-19(27)25-24-11-15-4-3-5-17(10-15)32-22(28)18-6-7-20(33-18)26(29)30/h3-11H,12H2,1-2H3,(H,25,27).
What are the key properties of [3-[[[2-(4-iodo-2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 5-nitrofuran-2-carboxylate?
[3-[[[2-(4-iodo-2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 5-nitrofuran-2-carboxylate has a molecular weight of 563.30 g/mol, XLogP of 4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[[2-(4-iodo-2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 5-nitrofuran-2-carboxylate is sourced from PubChem (CID 1154023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).