(3S)-3-[2-(5-fluoro-2-hydroxyphenyl)-2-oxoethyl]-6,7-dimethoxy-3H-2-benzofuran-1-one

C18H15FO6 — CID 919485

IUPAC(3S)-3-[2-(5-fluoro-2-hydroxyphenyl)-2-oxoethyl]-6,7-dimethoxy-3H-2-benzofuran-1-one
SMILESCOc1ccc2c(c1OC)C(=O)O[C@H]2CC(=O)c1cc(F)ccc1O
InChIInChI=1S/C18H15FO6/c1-23-14-6-4-10-15(25-18(22)16(10)17(14)24-2)8-13(21)11-7-9(19)3-5-12(11)20/h3-7,15,20H,8H2,1-2H3/t15-/m0/s1
InChIKeyXUOPLPWYOLWULH-HNNXBMFYSA-N
MW346.31 g/mol
LogP3.03
Rot. Bonds5

About (3S)-3-[2-(5-fluoro-2-hydroxyphenyl)-2-oxoethyl]-6,7-dimethoxy-3H-2-benzofuran-1-one

(3S)-3-[2-(5-fluoro-2-hydroxyphenyl)-2-oxoethyl]-6,7-dimethoxy-3H-2-benzofuran-1-one (PubChem CID 919485) has the molecular formula C18H15FO6 and a molecular weight of 346.31 g/mol. Its IUPAC name is (3S)-3-[2-(5-fluoro-2-hydroxyphenyl)-2-oxoethyl]-6,7-dimethoxy-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3S)-3-[2-(5-fluoro-2-hydroxyphenyl)-2-oxoethyl]-6,7-dimethoxy-3H-2-benzofuran-1-one
PubChem CID919485
Molecular FormulaC18H15FO6
Molecular Weight346.31 g/mol
Exact Mass346.09
IUPAC Name(3S)-3-[2-(5-fluoro-2-hydroxyphenyl)-2-oxoethyl]-6,7-dimethoxy-3H-2-benzofuran-1-one
SMILESCOc1ccc2c(c1OC)C(=O)O[C@H]2CC(=O)c1cc(F)ccc1O
InChIInChI=1S/C18H15FO6/c1-23-14-6-4-10-15(25-18(22)16(10)17(14)24-2)8-13(21)11-7-9(19)3-5-12(11)20/h3-7,15,20H,8H2,1-2H3/t15-/m0/s1
InChIKeyXUOPLPWYOLWULH-HNNXBMFYSA-N
XLogP3.03
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S)-3-[2-(5-fluoro-2-hydroxyphenyl)-2-oxoethyl]-6,7-dimethoxy-3H-2-benzofuran-1-one with MolForge

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Related Compounds

3-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 3131567
(3R)-6,7-dimethoxy-3-(2-oxopropyl)-3H-2-benzofuran-1-one
CID 928822
3-[2-(3-chlorophenyl)-2-oxoethyl]-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 19616095
2-[2-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]acetyl]-4-nitrophenolate
CID 7391963
2-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 41087886
3-[2-(1-adamantyl)-2-oxoethyl]-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 3324812
3-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]-4,7-dimethoxy-3H-2-benzofuran-1-one
CID 171977297
3-(5-fluoro-2-methylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 42649147
3-hydroxy-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 3478799
(3R)-3-(3-fluoroanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 914872
N'-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-2-hydroxybenzohydrazide
CID 7657917
2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-N-[3-(1,2,4-triazol-4-yl)phenyl]acetamide
CID 91639882

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-(5-fluoro-2-hydroxyphenyl)-2-oxoethyl]-6,7-dimethoxy-3H-2-benzofuran-1-one?
The IUPAC name of (3S)-3-[2-(5-fluoro-2-hydroxyphenyl)-2-oxoethyl]-6,7-dimethoxy-3H-2-benzofuran-1-one (CID 919485) is (3S)-3-[2-(5-fluoro-2-hydroxyphenyl)-2-oxoethyl]-6,7-dimethoxy-3H-2-benzofuran-1-one.
What is the SMILES notation for (3S)-3-[2-(5-fluoro-2-hydroxyphenyl)-2-oxoethyl]-6,7-dimethoxy-3H-2-benzofuran-1-one?
The canonical SMILES for (3S)-3-[2-(5-fluoro-2-hydroxyphenyl)-2-oxoethyl]-6,7-dimethoxy-3H-2-benzofuran-1-one is COc1ccc2c(c1OC)C(=O)O[C@H]2CC(=O)c1cc(F)ccc1O.
What is the InChIKey of (3S)-3-[2-(5-fluoro-2-hydroxyphenyl)-2-oxoethyl]-6,7-dimethoxy-3H-2-benzofuran-1-one?
The InChIKey is XUOPLPWYOLWULH-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H15FO6/c1-23-14-6-4-10-15(25-18(22)16(10)17(14)24-2)8-13(21)11-7-9(19)3-5-12(11)20/h3-7,15,20H,8H2,1-2H3/t15-/m0/s1.
What are the key properties of (3S)-3-[2-(5-fluoro-2-hydroxyphenyl)-2-oxoethyl]-6,7-dimethoxy-3H-2-benzofuran-1-one?
(3S)-3-[2-(5-fluoro-2-hydroxyphenyl)-2-oxoethyl]-6,7-dimethoxy-3H-2-benzofuran-1-one has a molecular weight of 346.31 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-(5-fluoro-2-hydroxyphenyl)-2-oxoethyl]-6,7-dimethoxy-3H-2-benzofuran-1-one is sourced from PubChem (CID 919485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).