4-fluoro-3-(2-methoxyanilino)-3-(4-methylphenyl)-2-benzofuran-1-one

C22H18FNO3 — CID 122678023

IUPAC4-fluoro-3-(2-methoxyanilino)-3-(4-methylphenyl)-2-benzofuran-1-one
SMILESCOc1ccccc1NC1(c2ccc(C)cc2)OC(=O)c2cccc(F)c21
InChIInChI=1S/C22H18FNO3/c1-14-10-12-15(13-11-14)22(24-18-8-3-4-9-19(18)26-2)20-16(21(25)27-22)6-5-7-17(20)23/h3-13,24H,1-2H3
InChIKeyKOUXVUNZGNUKEY-UHFFFAOYSA-N
MW363.39 g/mol
LogP4.63
Rot. Bonds4

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

4-fluoro-3-(2-methoxyanilino)-3-(4-methylphenyl)-2-benzofuran-1-one (PubChem CID 122678023) has the molecular formula C22H18FNO3 and a molecular weight of 363.39 g/mol. Its IUPAC name is 4-fluoro-3-(2-methoxyanilino)-3-(4-methylphenyl)-2-benzofuran-1-one.

Molecular Properties

Compound Name4-fluoro-3-(2-methoxyanilino)-3-(4-methylphenyl)-2-benzofuran-1-one
PubChem CID122678023
Molecular FormulaC22H18FNO3
Molecular Weight363.39 g/mol
Exact Mass363.13
IUPAC Name4-fluoro-3-(2-methoxyanilino)-3-(4-methylphenyl)-2-benzofuran-1-one
SMILESCOc1ccccc1NC1(c2ccc(C)cc2)OC(=O)c2cccc(F)c21
InChIInChI=1S/C22H18FNO3/c1-14-10-12-15(13-11-14)22(24-18-8-3-4-9-19(18)26-2)20-16(21(25)27-22)6-5-7-17(20)23/h3-13,24H,1-2H3
InChIKeyKOUXVUNZGNUKEY-UHFFFAOYSA-N
XLogP4.63
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(2-methoxyanilino)-3-(4-methylphenyl)-2-benzofuran-1-one?
The IUPAC name of 4-fluoro-3-(2-methoxyanilino)-3-(4-methylphenyl)-2-benzofuran-1-one (CID 122678023) is 4-fluoro-3-(2-methoxyanilino)-3-(4-methylphenyl)-2-benzofuran-1-one.
What is the SMILES notation for 4-fluoro-3-(2-methoxyanilino)-3-(4-methylphenyl)-2-benzofuran-1-one?
The canonical SMILES for 4-fluoro-3-(2-methoxyanilino)-3-(4-methylphenyl)-2-benzofuran-1-one is COc1ccccc1NC1(c2ccc(C)cc2)OC(=O)c2cccc(F)c21.
What is the InChIKey of 4-fluoro-3-(2-methoxyanilino)-3-(4-methylphenyl)-2-benzofuran-1-one?
The InChIKey is KOUXVUNZGNUKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FNO3/c1-14-10-12-15(13-11-14)22(24-18-8-3-4-9-19(18)26-2)20-16(21(25)27-22)6-5-7-17(20)23/h3-13,24H,1-2H3.
What are the key properties of 4-fluoro-3-(2-methoxyanilino)-3-(4-methylphenyl)-2-benzofuran-1-one?
4-fluoro-3-(2-methoxyanilino)-3-(4-methylphenyl)-2-benzofuran-1-one has a molecular weight of 363.39 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(2-methoxyanilino)-3-(4-methylphenyl)-2-benzofuran-1-one is sourced from PubChem (CID 122678023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).