1-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzoxazol-6-yl]-2-(2-hydroxyethoxy)ethanone

C18H14F2INO4 — CID 148535878

IUPAC1-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzoxazol-6-yl]-2-(2-hydroxyethoxy)ethanone
SMILESO=C(COCCO)c1cc2ocnc2c(F)c1Cc1ccc(I)cc1F
InChIInChI=1S/C18H14F2INO4/c19-14-6-11(21)2-1-10(14)5-13-12(15(24)8-25-4-3-23)7-16-18(17(13)20)22-9-26-16/h1-2,6-7,9,23H,3-5,8H2
InChIKeyMREVOKSKKROGKW-UHFFFAOYSA-N
MW473.21 g/mol
LogP3.49
Rot. Bonds7

About 1-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzoxazol-6-yl]-2-(2-hydroxyethoxy)ethanone

1-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzoxazol-6-yl]-2-(2-hydroxyethoxy)ethanone (PubChem CID 148535878) has the molecular formula C18H14F2INO4 and a molecular weight of 473.21 g/mol. Its IUPAC name is 1-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzoxazol-6-yl]-2-(2-hydroxyethoxy)ethanone.

Molecular Properties

Compound Name1-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzoxazol-6-yl]-2-(2-hydroxyethoxy)ethanone
PubChem CID148535878
Molecular FormulaC18H14F2INO4
Molecular Weight473.21 g/mol
Exact Mass472.99
IUPAC Name1-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzoxazol-6-yl]-2-(2-hydroxyethoxy)ethanone
SMILESO=C(COCCO)c1cc2ocnc2c(F)c1Cc1ccc(I)cc1F
InChIInChI=1S/C18H14F2INO4/c19-14-6-11(21)2-1-10(14)5-13-12(15(24)8-25-4-3-23)7-16-18(17(13)20)22-9-26-16/h1-2,6-7,9,23H,3-5,8H2
InChIKeyMREVOKSKKROGKW-UHFFFAOYSA-N
XLogP3.49
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.21
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzoxazol-6-yl]-2-(2-hydroxyethoxy)ethanone?
The IUPAC name of 1-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzoxazol-6-yl]-2-(2-hydroxyethoxy)ethanone (CID 148535878) is 1-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzoxazol-6-yl]-2-(2-hydroxyethoxy)ethanone.
What is the SMILES notation for 1-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzoxazol-6-yl]-2-(2-hydroxyethoxy)ethanone?
The canonical SMILES for 1-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzoxazol-6-yl]-2-(2-hydroxyethoxy)ethanone is O=C(COCCO)c1cc2ocnc2c(F)c1Cc1ccc(I)cc1F.
What is the InChIKey of 1-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzoxazol-6-yl]-2-(2-hydroxyethoxy)ethanone?
The InChIKey is MREVOKSKKROGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2INO4/c19-14-6-11(21)2-1-10(14)5-13-12(15(24)8-25-4-3-23)7-16-18(17(13)20)22-9-26-16/h1-2,6-7,9,23H,3-5,8H2.
What are the key properties of 1-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzoxazol-6-yl]-2-(2-hydroxyethoxy)ethanone?
1-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzoxazol-6-yl]-2-(2-hydroxyethoxy)ethanone has a molecular weight of 473.21 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzoxazol-6-yl]-2-(2-hydroxyethoxy)ethanone is sourced from PubChem (CID 148535878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).