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

C15H10ClFINO2 — CID 103042239

IUPAC4-[(3-chloro-4-fluorophenyl)methyl]-6-iodo-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(I)cc2N1Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C15H10ClFINO2/c16-11-5-9(1-3-12(11)17)7-19-13-6-10(18)2-4-14(13)21-8-15(19)20/h1-6H,7-8H2
InChIKeyYBKFJNPBZLCBNE-UHFFFAOYSA-N
MW417.61 g/mol
LogP4.01
Rot. Bonds2

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

4-[(3-chloro-4-fluorophenyl)methyl]-6-iodo-1,4-benzoxazin-3-one (PubChem CID 103042239) has the molecular formula C15H10ClFINO2 and a molecular weight of 417.61 g/mol. Its IUPAC name is 4-[(3-chloro-4-fluorophenyl)methyl]-6-iodo-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[(3-chloro-4-fluorophenyl)methyl]-6-iodo-1,4-benzoxazin-3-one
PubChem CID103042239
Molecular FormulaC15H10ClFINO2
Molecular Weight417.61 g/mol
Exact Mass416.94
IUPAC Name4-[(3-chloro-4-fluorophenyl)methyl]-6-iodo-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(I)cc2N1Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C15H10ClFINO2/c16-11-5-9(1-3-12(11)17)7-19-13-6-10(18)2-4-14(13)21-8-15(19)20/h1-6H,7-8H2
InChIKeyYBKFJNPBZLCBNE-UHFFFAOYSA-N
XLogP4.01
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.61
LogP ≤ 54.01
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-[(4-ethylphenyl)methyl]-6-iodo-1,4-benzoxazin-3-one
CID 79782665
4-[(2-chloro-3-fluorophenyl)methyl]-6-iodo-1,4-benzoxazin-3-one
CID 115984688
4-[(4-chlorophenyl)methyl]-6-hydroxy-1,4-benzoxazin-3-one
CID 82063378
2-[(3-chloro-4-fluorophenyl)methyl]-5-iodoisoindole-1,3-dione
CID 103042234
6-amino-4-[(4-aminophenyl)methyl]-1,4-benzoxazin-3-one
CID 115212371
1-[(3-chloro-4-fluorophenyl)methyl]piperazine-2,6-dione
CID 103040926
6-iodo-4-[(2-methylphenyl)methyl]-1,4-benzoxazin-3-one
CID 79784983
(E)-3-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-6-yl]-N-hydroxyprop-2-enamide
CID 170647918
4-[(4-amino-2-fluorophenyl)methyl]-6-chloro-1,4-benzoxazin-3-one
CID 64768477
7-bromo-4-[(4-iodophenyl)methyl]-6-methoxy-1,4-benzoxazin-3-one
CID 135217687
4-[(4-chlorophenyl)methyl]-6-[6-(4-chlorophenyl)-4-phenyl-2-pyridinyl]-1,4-benzoxazin-3-one
CID 44724578
N-[2-(4-chlorophenyl)ethyl]-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxamide
CID 53023913

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-fluorophenyl)methyl]-6-iodo-1,4-benzoxazin-3-one?
The IUPAC name of 4-[(3-chloro-4-fluorophenyl)methyl]-6-iodo-1,4-benzoxazin-3-one (CID 103042239) is 4-[(3-chloro-4-fluorophenyl)methyl]-6-iodo-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[(3-chloro-4-fluorophenyl)methyl]-6-iodo-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[(3-chloro-4-fluorophenyl)methyl]-6-iodo-1,4-benzoxazin-3-one is O=C1COc2ccc(I)cc2N1Cc1ccc(F)c(Cl)c1.
What is the InChIKey of 4-[(3-chloro-4-fluorophenyl)methyl]-6-iodo-1,4-benzoxazin-3-one?
The InChIKey is YBKFJNPBZLCBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClFINO2/c16-11-5-9(1-3-12(11)17)7-19-13-6-10(18)2-4-14(13)21-8-15(19)20/h1-6H,7-8H2.
What are the key properties of 4-[(3-chloro-4-fluorophenyl)methyl]-6-iodo-1,4-benzoxazin-3-one?
4-[(3-chloro-4-fluorophenyl)methyl]-6-iodo-1,4-benzoxazin-3-one has a molecular weight of 417.61 g/mol, XLogP of 4.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-fluorophenyl)methyl]-6-iodo-1,4-benzoxazin-3-one is sourced from PubChem (CID 103042239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).