[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-amino-5-iodobenzoate

C17H14IN3O4 — CID 16611773

IUPAC[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-amino-5-iodobenzoate
SMILESCOc1ccc(-c2noc(COC(=O)c3cc(I)ccc3N)n2)cc1
InChIInChI=1S/C17H14IN3O4/c1-23-12-5-2-10(3-6-12)16-20-15(25-21-16)9-24-17(22)13-8-11(18)4-7-14(13)19/h2-8H,9,19H2,1H3
InChIKeyCCSBTQAHNUPGJG-UHFFFAOYSA-N
MW451.22 g/mol
LogP3.29
Rot. Bonds5

About [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-amino-5-iodobenzoate

[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-amino-5-iodobenzoate (PubChem CID 16611773) has the molecular formula C17H14IN3O4 and a molecular weight of 451.22 g/mol. Its IUPAC name is [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-amino-5-iodobenzoate.

Molecular Properties

Compound Name[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-amino-5-iodobenzoate
PubChem CID16611773
Molecular FormulaC17H14IN3O4
Molecular Weight451.22 g/mol
Exact Mass451.00
IUPAC Name[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-amino-5-iodobenzoate
SMILESCOc1ccc(-c2noc(COC(=O)c3cc(I)ccc3N)n2)cc1
InChIInChI=1S/C17H14IN3O4/c1-23-12-5-2-10(3-6-12)16-20-15(25-21-16)9-24-17(22)13-8-11(18)4-7-14(13)19/h2-8H,9,19H2,1H3
InChIKeyCCSBTQAHNUPGJG-UHFFFAOYSA-N
XLogP3.29
TPSA100.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.22
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-fluoro-4-methoxybenzoate
CID 8509452
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2,5-dimethylbenzoate
CID 29350373
[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methoxy-2-methylbenzoate
CID 51047397
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methylbenzoate
CID 40745448
[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-amino-5-chlorobenzoate
CID 16600204
[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2,4-dimethoxybenzoate
CID 46856715
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(dimethylamino)benzoate
CID 40738912
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1,3-benzodioxole-5-carboxylate
CID 40747174
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2,4,5-trimethylfuran-3-carboxylate
CID 34793994
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl pyridine-2-carboxylate
CID 40734371
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methoxybenzoate
CID 9011220
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2,5-dimethylfuran-3-carboxylate
CID 8860099

Frequently Asked Questions

What is the IUPAC name of [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-amino-5-iodobenzoate?
The IUPAC name of [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-amino-5-iodobenzoate (CID 16611773) is [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-amino-5-iodobenzoate.
What is the SMILES notation for [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-amino-5-iodobenzoate?
The canonical SMILES for [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-amino-5-iodobenzoate is COc1ccc(-c2noc(COC(=O)c3cc(I)ccc3N)n2)cc1.
What is the InChIKey of [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-amino-5-iodobenzoate?
The InChIKey is CCSBTQAHNUPGJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14IN3O4/c1-23-12-5-2-10(3-6-12)16-20-15(25-21-16)9-24-17(22)13-8-11(18)4-7-14(13)19/h2-8H,9,19H2,1H3.
What are the key properties of [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-amino-5-iodobenzoate?
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-amino-5-iodobenzoate has a molecular weight of 451.22 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-amino-5-iodobenzoate is sourced from PubChem (CID 16611773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).