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

C14H8ClFINO2 — CID 79787910

IUPAC3-[(2-chloro-4-fluorophenyl)methyl]-6-iodo-1,3-benzoxazol-2-one
SMILESO=c1oc2cc(I)ccc2n1Cc1ccc(F)cc1Cl
InChIInChI=1S/C14H8ClFINO2/c15-11-5-9(16)2-1-8(11)7-18-12-4-3-10(17)6-13(12)20-14(18)19/h1-6H,7H2
InChIKeyWSQCEPLWJAIREB-UHFFFAOYSA-N
MW403.58 g/mol
LogP4.04
Rot. Bonds2

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

3-[(2-chloro-4-fluorophenyl)methyl]-6-iodo-1,3-benzoxazol-2-one (PubChem CID 79787910) has the molecular formula C14H8ClFINO2 and a molecular weight of 403.58 g/mol. Its IUPAC name is 3-[(2-chloro-4-fluorophenyl)methyl]-6-iodo-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[(2-chloro-4-fluorophenyl)methyl]-6-iodo-1,3-benzoxazol-2-one
PubChem CID79787910
Molecular FormulaC14H8ClFINO2
Molecular Weight403.58 g/mol
Exact Mass402.93
IUPAC Name3-[(2-chloro-4-fluorophenyl)methyl]-6-iodo-1,3-benzoxazol-2-one
SMILESO=c1oc2cc(I)ccc2n1Cc1ccc(F)cc1Cl
InChIInChI=1S/C14H8ClFINO2/c15-11-5-9(16)2-1-8(11)7-18-12-4-3-10(17)6-13(12)20-14(18)19/h1-6H,7H2
InChIKeyWSQCEPLWJAIREB-UHFFFAOYSA-N
XLogP4.04
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.58
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-chloro-2-fluorophenyl)methyl]-6-iodo-1,3-benzoxazol-2-one
CID 114862472
3-[(3,4-dichlorophenyl)methyl]-6-iodo-1,3-benzoxazol-2-one
CID 79787232
6-iodo-3-propyl-1,3-benzoxazol-2-one
CID 79787233
3-[[2-(aminomethyl)-5-fluorophenyl]methyl]-1,3-benzoxazol-2-one
CID 64765748
2-(6-fluoro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 11680081
1-[(2-chloro-4-fluorophenyl)methyl]-6-iodoindazole
CID 79785038
6-chloro-3-[(6-fluoroquinolin-8-yl)methyl]-1,3-benzoxazol-2-one
CID 38830894
N-(2-chloro-4-fluorophenyl)-2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 8986142
6-iodo-3-(2-propylsulfonylethyl)-1,3-benzoxazol-2-one
CID 106735178
2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-(2,5-difluorophenyl)acetamide
CID 8986314
2-[(6-chloro-2-oxo-1,3-benzoxazol-3-yl)methyl]benzonitrile
CID 8986663
3-[(2-amino-4-chlorophenyl)methyl]-1,3-benzoxazol-2-one
CID 62100918

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-fluorophenyl)methyl]-6-iodo-1,3-benzoxazol-2-one?
The IUPAC name of 3-[(2-chloro-4-fluorophenyl)methyl]-6-iodo-1,3-benzoxazol-2-one (CID 79787910) is 3-[(2-chloro-4-fluorophenyl)methyl]-6-iodo-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[(2-chloro-4-fluorophenyl)methyl]-6-iodo-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[(2-chloro-4-fluorophenyl)methyl]-6-iodo-1,3-benzoxazol-2-one is O=c1oc2cc(I)ccc2n1Cc1ccc(F)cc1Cl.
What is the InChIKey of 3-[(2-chloro-4-fluorophenyl)methyl]-6-iodo-1,3-benzoxazol-2-one?
The InChIKey is WSQCEPLWJAIREB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClFINO2/c15-11-5-9(16)2-1-8(11)7-18-12-4-3-10(17)6-13(12)20-14(18)19/h1-6H,7H2.
What are the key properties of 3-[(2-chloro-4-fluorophenyl)methyl]-6-iodo-1,3-benzoxazol-2-one?
3-[(2-chloro-4-fluorophenyl)methyl]-6-iodo-1,3-benzoxazol-2-one has a molecular weight of 403.58 g/mol, XLogP of 4.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-fluorophenyl)methyl]-6-iodo-1,3-benzoxazol-2-one is sourced from PubChem (CID 79787910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).