8-fluoro-7-(2-fluoro-4-iodophenyl)-3-methyl-5-(1-prop-2-enylcyclopropyl)sulfonylimidazo[4,5-f][1,2]benzoxazol-6-one

C21H16F2IN3O4S — CID 59519475

IUPAC8-fluoro-7-(2-fluoro-4-iodophenyl)-3-methyl-5-(1-prop-2-enylcyclopropyl)sulfonylimidazo[4,5-f][1,2]benzoxazol-6-one
SMILESC=CCC1(S(=O)(=O)n2c(=O)n(-c3ccc(I)cc3F)c3c(F)c4onc(C)c4cc32)CC1
InChIInChI=1S/C21H16F2IN3O4S/c1-3-6-21(7-8-21)32(29,30)27-16-10-13-11(2)25-31-19(13)17(23)18(16)26(20(27)28)15-5-4-12(24)9-14(15)22/h3-5,9-10H,1,6-8H2,2H3
InChIKeyHGMJWEUNPCKZQB-UHFFFAOYSA-N
MW571.34 g/mol
LogP4.41
Rot. Bonds5

About 8-fluoro-7-(2-fluoro-4-iodophenyl)-3-methyl-5-(1-prop-2-enylcyclopropyl)sulfonylimidazo[4,5-f][1,2]benzoxazol-6-one

8-fluoro-7-(2-fluoro-4-iodophenyl)-3-methyl-5-(1-prop-2-enylcyclopropyl)sulfonylimidazo[4,5-f][1,2]benzoxazol-6-one (PubChem CID 59519475) has the molecular formula C21H16F2IN3O4S and a molecular weight of 571.34 g/mol. Its IUPAC name is 8-fluoro-7-(2-fluoro-4-iodophenyl)-3-methyl-5-(1-prop-2-enylcyclopropyl)sulfonylimidazo[4,5-f][1,2]benzoxazol-6-one.

Molecular Properties

Compound Name8-fluoro-7-(2-fluoro-4-iodophenyl)-3-methyl-5-(1-prop-2-enylcyclopropyl)sulfonylimidazo[4,5-f][1,2]benzoxazol-6-one
PubChem CID59519475
Molecular FormulaC21H16F2IN3O4S
Molecular Weight571.34 g/mol
Exact Mass570.99
IUPAC Name8-fluoro-7-(2-fluoro-4-iodophenyl)-3-methyl-5-(1-prop-2-enylcyclopropyl)sulfonylimidazo[4,5-f][1,2]benzoxazol-6-one
SMILESC=CCC1(S(=O)(=O)n2c(=O)n(-c3ccc(I)cc3F)c3c(F)c4onc(C)c4cc32)CC1
InChIInChI=1S/C21H16F2IN3O4S/c1-3-6-21(7-8-21)32(29,30)27-16-10-13-11(2)25-31-19(13)17(23)18(16)26(20(27)28)15-5-4-12(24)9-14(15)22/h3-5,9-10H,1,6-8H2,2H3
InChIKeyHGMJWEUNPCKZQB-UHFFFAOYSA-N
XLogP4.41
TPSA87.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.34
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-7-(2-fluoro-4-iodophenyl)-3-methyl-5-(1-prop-2-enylcyclopropyl)sulfonylimidazo[4,5-f][1,2]benzoxazol-6-one?
The IUPAC name of 8-fluoro-7-(2-fluoro-4-iodophenyl)-3-methyl-5-(1-prop-2-enylcyclopropyl)sulfonylimidazo[4,5-f][1,2]benzoxazol-6-one (CID 59519475) is 8-fluoro-7-(2-fluoro-4-iodophenyl)-3-methyl-5-(1-prop-2-enylcyclopropyl)sulfonylimidazo[4,5-f][1,2]benzoxazol-6-one.
What is the SMILES notation for 8-fluoro-7-(2-fluoro-4-iodophenyl)-3-methyl-5-(1-prop-2-enylcyclopropyl)sulfonylimidazo[4,5-f][1,2]benzoxazol-6-one?
The canonical SMILES for 8-fluoro-7-(2-fluoro-4-iodophenyl)-3-methyl-5-(1-prop-2-enylcyclopropyl)sulfonylimidazo[4,5-f][1,2]benzoxazol-6-one is C=CCC1(S(=O)(=O)n2c(=O)n(-c3ccc(I)cc3F)c3c(F)c4onc(C)c4cc32)CC1.
What is the InChIKey of 8-fluoro-7-(2-fluoro-4-iodophenyl)-3-methyl-5-(1-prop-2-enylcyclopropyl)sulfonylimidazo[4,5-f][1,2]benzoxazol-6-one?
The InChIKey is HGMJWEUNPCKZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2IN3O4S/c1-3-6-21(7-8-21)32(29,30)27-16-10-13-11(2)25-31-19(13)17(23)18(16)26(20(27)28)15-5-4-12(24)9-14(15)22/h3-5,9-10H,1,6-8H2,2H3.
What are the key properties of 8-fluoro-7-(2-fluoro-4-iodophenyl)-3-methyl-5-(1-prop-2-enylcyclopropyl)sulfonylimidazo[4,5-f][1,2]benzoxazol-6-one?
8-fluoro-7-(2-fluoro-4-iodophenyl)-3-methyl-5-(1-prop-2-enylcyclopropyl)sulfonylimidazo[4,5-f][1,2]benzoxazol-6-one has a molecular weight of 571.34 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-7-(2-fluoro-4-iodophenyl)-3-methyl-5-(1-prop-2-enylcyclopropyl)sulfonylimidazo[4,5-f][1,2]benzoxazol-6-one is sourced from PubChem (CID 59519475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).