4-[(4-ethylphenyl)methyl]-6-iodo-1,4-benzoxazin-3-one

C17H16INO2 — CID 79782665

IUPAC4-[(4-ethylphenyl)methyl]-6-iodo-1,4-benzoxazin-3-one
SMILESCCc1ccc(CN2C(=O)COc3ccc(I)cc32)cc1
InChIInChI=1S/C17H16INO2/c1-2-12-3-5-13(6-4-12)10-19-15-9-14(18)7-8-16(15)21-11-17(19)20/h3-9H,2,10-11H2,1H3
InChIKeyUPIJEBYPMBJPKI-UHFFFAOYSA-N
MW393.22 g/mol
LogP3.78
Rot. Bonds3

About 4-[(4-ethylphenyl)methyl]-6-iodo-1,4-benzoxazin-3-one

4-[(4-ethylphenyl)methyl]-6-iodo-1,4-benzoxazin-3-one (PubChem CID 79782665) has the molecular formula C17H16INO2 and a molecular weight of 393.22 g/mol. Its IUPAC name is 4-[(4-ethylphenyl)methyl]-6-iodo-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[(4-ethylphenyl)methyl]-6-iodo-1,4-benzoxazin-3-one
PubChem CID79782665
Molecular FormulaC17H16INO2
Molecular Weight393.22 g/mol
Exact Mass393.02
IUPAC Name4-[(4-ethylphenyl)methyl]-6-iodo-1,4-benzoxazin-3-one
SMILESCCc1ccc(CN2C(=O)COc3ccc(I)cc32)cc1
InChIInChI=1S/C17H16INO2/c1-2-12-3-5-13(6-4-12)10-19-15-9-14(18)7-8-16(15)21-11-17(19)20/h3-9H,2,10-11H2,1H3
InChIKeyUPIJEBYPMBJPKI-UHFFFAOYSA-N
XLogP3.78
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.22
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(3-chloro-4-fluorophenyl)methyl]-6-iodo-1,4-benzoxazin-3-one
CID 103042239
6-iodo-4-[(2-methylphenyl)methyl]-1,4-benzoxazin-3-one
CID 79784983
6-amino-4-[(4-aminophenyl)methyl]-1,4-benzoxazin-3-one
CID 115212371
7-bromo-4-[(4-iodophenyl)methyl]-6-methoxy-1,4-benzoxazin-3-one
CID 135217687
6-iodo-4-(2-propoxyethyl)-1,4-benzoxazin-3-one
CID 106459909
4-[(3,5-dimethylphenyl)methyl]-7-iodo-1,4-benzoxazin-3-one
CID 79782456
6-iodo-4-(2-propylsulfonylethyl)-1,4-benzoxazin-3-one
CID 106735142
4-[(2-chloro-3-fluorophenyl)methyl]-6-iodo-1,4-benzoxazin-3-one
CID 115984688
6-iodo-4-methyl-1,4-benzoxazin-3-one
CID 15171871
4-[(4-chlorophenyl)methyl]-6-hydroxy-1,4-benzoxazin-3-one
CID 82063378
4-benzyl-6-bromo-1,4-benzoxazin-3-one
CID 68733662
4-benzyl-6-ethylsulfonyl-1,4-benzoxazin-3-one
CID 95917189

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethylphenyl)methyl]-6-iodo-1,4-benzoxazin-3-one?
The IUPAC name of 4-[(4-ethylphenyl)methyl]-6-iodo-1,4-benzoxazin-3-one (CID 79782665) is 4-[(4-ethylphenyl)methyl]-6-iodo-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[(4-ethylphenyl)methyl]-6-iodo-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[(4-ethylphenyl)methyl]-6-iodo-1,4-benzoxazin-3-one is CCc1ccc(CN2C(=O)COc3ccc(I)cc32)cc1.
What is the InChIKey of 4-[(4-ethylphenyl)methyl]-6-iodo-1,4-benzoxazin-3-one?
The InChIKey is UPIJEBYPMBJPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16INO2/c1-2-12-3-5-13(6-4-12)10-19-15-9-14(18)7-8-16(15)21-11-17(19)20/h3-9H,2,10-11H2,1H3.
What are the key properties of 4-[(4-ethylphenyl)methyl]-6-iodo-1,4-benzoxazin-3-one?
4-[(4-ethylphenyl)methyl]-6-iodo-1,4-benzoxazin-3-one has a molecular weight of 393.22 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethylphenyl)methyl]-6-iodo-1,4-benzoxazin-3-one is sourced from PubChem (CID 79782665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).