3-(3,4-dimethylphenyl)-4-fluoro-3-(2-methoxyanilino)-2-benzofuran-1-one

C23H20FNO3 — CID 122678032

IUPAC3-(3,4-dimethylphenyl)-4-fluoro-3-(2-methoxyanilino)-2-benzofuran-1-one
SMILESCOc1ccccc1NC1(c2ccc(C)c(C)c2)OC(=O)c2cccc(F)c21
InChIInChI=1S/C23H20FNO3/c1-14-11-12-16(13-15(14)2)23(25-19-9-4-5-10-20(19)27-3)21-17(22(26)28-23)7-6-8-18(21)24/h4-13,25H,1-3H3
InChIKeyALGYKSJAHSBGKW-UHFFFAOYSA-N
MW377.42 g/mol
LogP4.93
Rot. Bonds4

About 3-(3,4-dimethylphenyl)-4-fluoro-3-(2-methoxyanilino)-2-benzofuran-1-one

3-(3,4-dimethylphenyl)-4-fluoro-3-(2-methoxyanilino)-2-benzofuran-1-one (PubChem CID 122678032) has the molecular formula C23H20FNO3 and a molecular weight of 377.42 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-4-fluoro-3-(2-methoxyanilino)-2-benzofuran-1-one.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-4-fluoro-3-(2-methoxyanilino)-2-benzofuran-1-one
PubChem CID122678032
Molecular FormulaC23H20FNO3
Molecular Weight377.42 g/mol
Exact Mass377.14
IUPAC Name3-(3,4-dimethylphenyl)-4-fluoro-3-(2-methoxyanilino)-2-benzofuran-1-one
SMILESCOc1ccccc1NC1(c2ccc(C)c(C)c2)OC(=O)c2cccc(F)c21
InChIInChI=1S/C23H20FNO3/c1-14-11-12-16(13-15(14)2)23(25-19-9-4-5-10-20(19)27-3)21-17(22(26)28-23)7-6-8-18(21)24/h4-13,25H,1-3H3
InChIKeyALGYKSJAHSBGKW-UHFFFAOYSA-N
XLogP4.93
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-4-fluoro-3-(2-methoxyanilino)-2-benzofuran-1-one?
The IUPAC name of 3-(3,4-dimethylphenyl)-4-fluoro-3-(2-methoxyanilino)-2-benzofuran-1-one (CID 122678032) is 3-(3,4-dimethylphenyl)-4-fluoro-3-(2-methoxyanilino)-2-benzofuran-1-one.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-4-fluoro-3-(2-methoxyanilino)-2-benzofuran-1-one?
The canonical SMILES for 3-(3,4-dimethylphenyl)-4-fluoro-3-(2-methoxyanilino)-2-benzofuran-1-one is COc1ccccc1NC1(c2ccc(C)c(C)c2)OC(=O)c2cccc(F)c21.
What is the InChIKey of 3-(3,4-dimethylphenyl)-4-fluoro-3-(2-methoxyanilino)-2-benzofuran-1-one?
The InChIKey is ALGYKSJAHSBGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FNO3/c1-14-11-12-16(13-15(14)2)23(25-19-9-4-5-10-20(19)27-3)21-17(22(26)28-23)7-6-8-18(21)24/h4-13,25H,1-3H3.
What are the key properties of 3-(3,4-dimethylphenyl)-4-fluoro-3-(2-methoxyanilino)-2-benzofuran-1-one?
3-(3,4-dimethylphenyl)-4-fluoro-3-(2-methoxyanilino)-2-benzofuran-1-one has a molecular weight of 377.42 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-4-fluoro-3-(2-methoxyanilino)-2-benzofuran-1-one is sourced from PubChem (CID 122678032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).