2-(3,5-diiodo-4-methoxyphenyl)-1,3-benzoxazole

C14H9I2NO2 — CID 24773372

IUPAC2-(3,5-diiodo-4-methoxyphenyl)-1,3-benzoxazole
SMILESCOc1c(I)cc(-c2nc3ccccc3o2)cc1I
InChIInChI=1S/C14H9I2NO2/c1-18-13-9(15)6-8(7-10(13)16)14-17-11-4-2-3-5-12(11)19-14/h2-7H,1H3
InChIKeyDQOJJXCPKYGAAA-UHFFFAOYSA-N
MW477.04 g/mol
LogP4.71
Rot. Bonds2

About 2-(3,5-diiodo-4-methoxyphenyl)-1,3-benzoxazole

2-(3,5-diiodo-4-methoxyphenyl)-1,3-benzoxazole (PubChem CID 24773372) has the molecular formula C14H9I2NO2 and a molecular weight of 477.04 g/mol. Its IUPAC name is 2-(3,5-diiodo-4-methoxyphenyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(3,5-diiodo-4-methoxyphenyl)-1,3-benzoxazole
PubChem CID24773372
Molecular FormulaC14H9I2NO2
Molecular Weight477.04 g/mol
Exact Mass476.87
IUPAC Name2-(3,5-diiodo-4-methoxyphenyl)-1,3-benzoxazole
SMILESCOc1c(I)cc(-c2nc3ccccc3o2)cc1I
InChIInChI=1S/C14H9I2NO2/c1-18-13-9(15)6-8(7-10(13)16)14-17-11-4-2-3-5-12(11)19-14/h2-7H,1H3
InChIKeyDQOJJXCPKYGAAA-UHFFFAOYSA-N
XLogP4.71
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.04
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3,5-diphenylphenyl)-1,3-benzoxazole
CID 134237405
2-(3,5-dimethylphenyl)-1,3-benzoxazole
CID 23722944
5-iodo-6-methoxy-2-phenyl-1,3-benzoxazole
CID 135041738
2-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 762888
3,5-bis(1,3-benzoxazol-2-yl)phenol
CID 17341213
2-(3,4,5-trichlorophenyl)-1,3-benzoxazole
CID 50849649
2-[3-(1,3-benzoxazol-2-yl)-5-(3,5-dibromophenyl)phenyl]-1,3-benzoxazole
CID 129148229
2-[6-(1,3-benzoxazol-2-yl)-9-phenylcarbazol-3-yl]-1,3-benzoxazole
CID 155366285
2-pyridin-4-yl-1,3-benzoxazole
CID 16804
carbonyl difluoride;2-phenyl-1,3-benzoxazole
CID 158063385
2-(3-isocyanato-4-methoxyphenyl)-1,3-benzoxazole
CID 169354003
N-[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]formamide
CID 168653266

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-diiodo-4-methoxyphenyl)-1,3-benzoxazole?
The IUPAC name of 2-(3,5-diiodo-4-methoxyphenyl)-1,3-benzoxazole (CID 24773372) is 2-(3,5-diiodo-4-methoxyphenyl)-1,3-benzoxazole.
What is the SMILES notation for 2-(3,5-diiodo-4-methoxyphenyl)-1,3-benzoxazole?
The canonical SMILES for 2-(3,5-diiodo-4-methoxyphenyl)-1,3-benzoxazole is COc1c(I)cc(-c2nc3ccccc3o2)cc1I.
What is the InChIKey of 2-(3,5-diiodo-4-methoxyphenyl)-1,3-benzoxazole?
The InChIKey is DQOJJXCPKYGAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9I2NO2/c1-18-13-9(15)6-8(7-10(13)16)14-17-11-4-2-3-5-12(11)19-14/h2-7H,1H3.
What are the key properties of 2-(3,5-diiodo-4-methoxyphenyl)-1,3-benzoxazole?
2-(3,5-diiodo-4-methoxyphenyl)-1,3-benzoxazole has a molecular weight of 477.04 g/mol, XLogP of 4.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-diiodo-4-methoxyphenyl)-1,3-benzoxazole is sourced from PubChem (CID 24773372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).