4-[(3,5-dimethylphenyl)methyl]-7-iodo-1,4-benzoxazin-3-one

C17H16INO2 — CID 79782456

IUPAC4-[(3,5-dimethylphenyl)methyl]-7-iodo-1,4-benzoxazin-3-one
SMILESCc1cc(C)cc(CN2C(=O)COc3cc(I)ccc32)c1
InChIInChI=1S/C17H16INO2/c1-11-5-12(2)7-13(6-11)9-19-15-4-3-14(18)8-16(15)21-10-17(19)20/h3-8H,9-10H2,1-2H3
InChIKeyGXUXHZIPYFEWQG-UHFFFAOYSA-N
MW393.22 g/mol
LogP3.83
Rot. Bonds2

About 4-[(3,5-dimethylphenyl)methyl]-7-iodo-1,4-benzoxazin-3-one

4-[(3,5-dimethylphenyl)methyl]-7-iodo-1,4-benzoxazin-3-one (PubChem CID 79782456) has the molecular formula C17H16INO2 and a molecular weight of 393.22 g/mol. Its IUPAC name is 4-[(3,5-dimethylphenyl)methyl]-7-iodo-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[(3,5-dimethylphenyl)methyl]-7-iodo-1,4-benzoxazin-3-one
PubChem CID79782456
Molecular FormulaC17H16INO2
Molecular Weight393.22 g/mol
Exact Mass393.02
IUPAC Name4-[(3,5-dimethylphenyl)methyl]-7-iodo-1,4-benzoxazin-3-one
SMILESCc1cc(C)cc(CN2C(=O)COc3cc(I)ccc32)c1
InChIInChI=1S/C17H16INO2/c1-11-5-12(2)7-13(6-11)9-19-15-4-3-14(18)8-16(15)21-10-17(19)20/h3-8H,9-10H2,1-2H3
InChIKeyGXUXHZIPYFEWQG-UHFFFAOYSA-N
XLogP3.83
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.22
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethylphenyl)methyl]-7-iodo-1,4-benzoxazin-3-one?
The IUPAC name of 4-[(3,5-dimethylphenyl)methyl]-7-iodo-1,4-benzoxazin-3-one (CID 79782456) is 4-[(3,5-dimethylphenyl)methyl]-7-iodo-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[(3,5-dimethylphenyl)methyl]-7-iodo-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[(3,5-dimethylphenyl)methyl]-7-iodo-1,4-benzoxazin-3-one is Cc1cc(C)cc(CN2C(=O)COc3cc(I)ccc32)c1.
What is the InChIKey of 4-[(3,5-dimethylphenyl)methyl]-7-iodo-1,4-benzoxazin-3-one?
The InChIKey is GXUXHZIPYFEWQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16INO2/c1-11-5-12(2)7-13(6-11)9-19-15-4-3-14(18)8-16(15)21-10-17(19)20/h3-8H,9-10H2,1-2H3.
What are the key properties of 4-[(3,5-dimethylphenyl)methyl]-7-iodo-1,4-benzoxazin-3-one?
4-[(3,5-dimethylphenyl)methyl]-7-iodo-1,4-benzoxazin-3-one has a molecular weight of 393.22 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethylphenyl)methyl]-7-iodo-1,4-benzoxazin-3-one is sourced from PubChem (CID 79782456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).