methyl 5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-4-methyl-2-methylsulfonyloxybenzoate

C26H22FNO7S — CID 59275551

IUPACmethyl 5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-4-methyl-2-methylsulfonyloxybenzoate
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)OC)c(OS(C)(=O)=O)cc3C)cc12
InChIInChI=1S/C26H22FNO7S/c1-14-11-22(35-36(4,31)32)20(26(30)33-3)13-18(14)16-7-10-21-19(12-16)23(25(29)28-2)24(34-21)15-5-8-17(27)9-6-15/h5-13H,1-4H3,(H,28,29)
InChIKeyXBFRPLQPOHPYKU-UHFFFAOYSA-N
MW511.53 g/mol
LogP4.70
Rot. Bonds6

About methyl 5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-4-methyl-2-methylsulfonyloxybenzoate

methyl 5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-4-methyl-2-methylsulfonyloxybenzoate (PubChem CID 59275551) has the molecular formula C26H22FNO7S and a molecular weight of 511.53 g/mol. Its IUPAC name is methyl 5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-4-methyl-2-methylsulfonyloxybenzoate.

Molecular Properties

Compound Namemethyl 5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-4-methyl-2-methylsulfonyloxybenzoate
PubChem CID59275551
Molecular FormulaC26H22FNO7S
Molecular Weight511.53 g/mol
Exact Mass511.11
IUPAC Namemethyl 5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-4-methyl-2-methylsulfonyloxybenzoate
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)OC)c(OS(C)(=O)=O)cc3C)cc12
InChIInChI=1S/C26H22FNO7S/c1-14-11-22(35-36(4,31)32)20(26(30)33-3)13-18(14)16-7-10-21-19(12-16)23(25(29)28-2)24(34-21)15-5-8-17(27)9-6-15/h5-13H,1-4H3,(H,28,29)
InChIKeyXBFRPLQPOHPYKU-UHFFFAOYSA-N
XLogP4.70
TPSA111.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.53
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-4-methyl-2-methylsulfonyloxybenzoate?
The IUPAC name of methyl 5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-4-methyl-2-methylsulfonyloxybenzoate (CID 59275551) is methyl 5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-4-methyl-2-methylsulfonyloxybenzoate.
What is the SMILES notation for methyl 5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-4-methyl-2-methylsulfonyloxybenzoate?
The canonical SMILES for methyl 5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-4-methyl-2-methylsulfonyloxybenzoate is CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)OC)c(OS(C)(=O)=O)cc3C)cc12.
What is the InChIKey of methyl 5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-4-methyl-2-methylsulfonyloxybenzoate?
The InChIKey is XBFRPLQPOHPYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FNO7S/c1-14-11-22(35-36(4,31)32)20(26(30)33-3)13-18(14)16-7-10-21-19(12-16)23(25(29)28-2)24(34-21)15-5-8-17(27)9-6-15/h5-13H,1-4H3,(H,28,29).
What are the key properties of methyl 5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-4-methyl-2-methylsulfonyloxybenzoate?
methyl 5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-4-methyl-2-methylsulfonyloxybenzoate has a molecular weight of 511.53 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-4-methyl-2-methylsulfonyloxybenzoate is sourced from PubChem (CID 59275551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).