5-iodo-3-[(2,4,6-trimethylphenyl)methyl]-1,3-benzoxazol-2-one

C17H16INO2 — CID 79783346

IUPAC5-iodo-3-[(2,4,6-trimethylphenyl)methyl]-1,3-benzoxazol-2-one
SMILESCc1cc(C)c(Cn2c(=O)oc3ccc(I)cc32)c(C)c1
InChIInChI=1S/C17H16INO2/c1-10-6-11(2)14(12(3)7-10)9-19-15-8-13(18)4-5-16(15)21-17(19)20/h4-8H,9H2,1-3H3
InChIKeyFXBUOPFUSKZUEC-UHFFFAOYSA-N
MW393.22 g/mol
LogP4.17
Rot. Bonds2

About 5-iodo-3-[(2,4,6-trimethylphenyl)methyl]-1,3-benzoxazol-2-one

5-iodo-3-[(2,4,6-trimethylphenyl)methyl]-1,3-benzoxazol-2-one (PubChem CID 79783346) has the molecular formula C17H16INO2 and a molecular weight of 393.22 g/mol. Its IUPAC name is 5-iodo-3-[(2,4,6-trimethylphenyl)methyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-iodo-3-[(2,4,6-trimethylphenyl)methyl]-1,3-benzoxazol-2-one
PubChem CID79783346
Molecular FormulaC17H16INO2
Molecular Weight393.22 g/mol
Exact Mass393.02
IUPAC Name5-iodo-3-[(2,4,6-trimethylphenyl)methyl]-1,3-benzoxazol-2-one
SMILESCc1cc(C)c(Cn2c(=O)oc3ccc(I)cc32)c(C)c1
InChIInChI=1S/C17H16INO2/c1-10-6-11(2)14(12(3)7-10)9-19-15-8-13(18)4-5-16(15)21-17(19)20/h4-8H,9H2,1-3H3
InChIKeyFXBUOPFUSKZUEC-UHFFFAOYSA-N
XLogP4.17
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.22
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-3-[(2,4,6-trimethylphenyl)methyl]-1,3-benzoxazol-2-one?
The IUPAC name of 5-iodo-3-[(2,4,6-trimethylphenyl)methyl]-1,3-benzoxazol-2-one (CID 79783346) is 5-iodo-3-[(2,4,6-trimethylphenyl)methyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-iodo-3-[(2,4,6-trimethylphenyl)methyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 5-iodo-3-[(2,4,6-trimethylphenyl)methyl]-1,3-benzoxazol-2-one is Cc1cc(C)c(Cn2c(=O)oc3ccc(I)cc32)c(C)c1.
What is the InChIKey of 5-iodo-3-[(2,4,6-trimethylphenyl)methyl]-1,3-benzoxazol-2-one?
The InChIKey is FXBUOPFUSKZUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16INO2/c1-10-6-11(2)14(12(3)7-10)9-19-15-8-13(18)4-5-16(15)21-17(19)20/h4-8H,9H2,1-3H3.
What are the key properties of 5-iodo-3-[(2,4,6-trimethylphenyl)methyl]-1,3-benzoxazol-2-one?
5-iodo-3-[(2,4,6-trimethylphenyl)methyl]-1,3-benzoxazol-2-one has a molecular weight of 393.22 g/mol, XLogP of 4.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-3-[(2,4,6-trimethylphenyl)methyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 79783346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).