4-[(2-chloro-3-fluorophenyl)methyl]-6-iodo-1,4-benzoxazin-3-one

C15H10ClFINO2 — CID 115984688

IUPAC4-[(2-chloro-3-fluorophenyl)methyl]-6-iodo-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(I)cc2N1Cc1cccc(F)c1Cl
InChIInChI=1S/C15H10ClFINO2/c16-15-9(2-1-3-11(15)17)7-19-12-6-10(18)4-5-13(12)21-8-14(19)20/h1-6H,7-8H2
InChIKeyNXDWLOXNUGTRJE-UHFFFAOYSA-N
MW417.61 g/mol
LogP4.01
Rot. Bonds2

About 4-[(2-chloro-3-fluorophenyl)methyl]-6-iodo-1,4-benzoxazin-3-one

4-[(2-chloro-3-fluorophenyl)methyl]-6-iodo-1,4-benzoxazin-3-one (PubChem CID 115984688) has the molecular formula C15H10ClFINO2 and a molecular weight of 417.61 g/mol. Its IUPAC name is 4-[(2-chloro-3-fluorophenyl)methyl]-6-iodo-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[(2-chloro-3-fluorophenyl)methyl]-6-iodo-1,4-benzoxazin-3-one
PubChem CID115984688
Molecular FormulaC15H10ClFINO2
Molecular Weight417.61 g/mol
Exact Mass416.94
IUPAC Name4-[(2-chloro-3-fluorophenyl)methyl]-6-iodo-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(I)cc2N1Cc1cccc(F)c1Cl
InChIInChI=1S/C15H10ClFINO2/c16-15-9(2-1-3-11(15)17)7-19-12-6-10(18)4-5-13(12)21-8-14(19)20/h1-6H,7-8H2
InChIKeyNXDWLOXNUGTRJE-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

6-iodo-4-[(2-methylphenyl)methyl]-1,4-benzoxazin-3-one
CID 79784983
4-[(3-chloro-4-fluorophenyl)methyl]-6-iodo-1,4-benzoxazin-3-one
CID 103042239
4-[(2-chlorophenyl)methyl]-7-iodo-1,4-benzoxazin-3-one
CID 79785245
4-[(4-ethylphenyl)methyl]-6-iodo-1,4-benzoxazin-3-one
CID 79782665
6-chloro-4-(naphthalen-1-ylmethyl)-1,4-benzoxazin-3-one
CID 23411070
4-[(4-amino-2-fluorophenyl)methyl]-6-chloro-1,4-benzoxazin-3-one
CID 64768477
7-amino-4-[(2,3-dichlorophenyl)methyl]-1,4-benzoxazin-3-one
CID 107306378
6-amino-4-[(2,4-difluorophenyl)methyl]-1,4-benzoxazin-3-one
CID 62197648
6-amino-4-[(2-bromophenyl)methyl]-1,4-benzoxazin-3-one
CID 43479506
6-amino-4-[(4-aminophenyl)methyl]-1,4-benzoxazin-3-one
CID 115212371
6-iodo-4-methyl-1,4-benzoxazin-3-one
CID 15171871
4-[(4-chlorophenyl)methyl]-6-hydroxy-1,4-benzoxazin-3-one
CID 82063378

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-3-fluorophenyl)methyl]-6-iodo-1,4-benzoxazin-3-one?
The IUPAC name of 4-[(2-chloro-3-fluorophenyl)methyl]-6-iodo-1,4-benzoxazin-3-one (CID 115984688) is 4-[(2-chloro-3-fluorophenyl)methyl]-6-iodo-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[(2-chloro-3-fluorophenyl)methyl]-6-iodo-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[(2-chloro-3-fluorophenyl)methyl]-6-iodo-1,4-benzoxazin-3-one is O=C1COc2ccc(I)cc2N1Cc1cccc(F)c1Cl.
What is the InChIKey of 4-[(2-chloro-3-fluorophenyl)methyl]-6-iodo-1,4-benzoxazin-3-one?
The InChIKey is NXDWLOXNUGTRJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClFINO2/c16-15-9(2-1-3-11(15)17)7-19-12-6-10(18)4-5-13(12)21-8-14(19)20/h1-6H,7-8H2.
What are the key properties of 4-[(2-chloro-3-fluorophenyl)methyl]-6-iodo-1,4-benzoxazin-3-one?
4-[(2-chloro-3-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-[(2-chloro-3-fluorophenyl)methyl]-6-iodo-1,4-benzoxazin-3-one is sourced from PubChem (CID 115984688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).