2-(4-morpholin-4-ylsulfonylphenoxy)ethyl 5-fluoro-3-methyl-1-benzofuran-2-carboxylate

C22H22FNO7S — CID 26966076

IUPAC2-(4-morpholin-4-ylsulfonylphenoxy)ethyl 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)oc2ccc(F)cc12
InChIInChI=1S/C22H22FNO7S/c1-15-19-14-16(23)2-7-20(19)31-21(15)22(25)30-13-12-29-17-3-5-18(6-4-17)32(26,27)24-8-10-28-11-9-24/h2-7,14H,8-13H2,1H3
InChIKeyYQMRIHCBMXBIMA-UHFFFAOYSA-N
MW463.48 g/mol
LogP3.14
Rot. Bonds7

About 2-(4-morpholin-4-ylsulfonylphenoxy)ethyl 5-fluoro-3-methyl-1-benzofuran-2-carboxylate

2-(4-morpholin-4-ylsulfonylphenoxy)ethyl 5-fluoro-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 26966076) has the molecular formula C22H22FNO7S and a molecular weight of 463.48 g/mol. Its IUPAC name is 2-(4-morpholin-4-ylsulfonylphenoxy)ethyl 5-fluoro-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name2-(4-morpholin-4-ylsulfonylphenoxy)ethyl 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
PubChem CID26966076
Molecular FormulaC22H22FNO7S
Molecular Weight463.48 g/mol
Exact Mass463.11
IUPAC Name2-(4-morpholin-4-ylsulfonylphenoxy)ethyl 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)oc2ccc(F)cc12
InChIInChI=1S/C22H22FNO7S/c1-15-19-14-16(23)2-7-20(19)31-21(15)22(25)30-13-12-29-17-3-5-18(6-4-17)32(26,27)24-8-10-28-11-9-24/h2-7,14H,8-13H2,1H3
InChIKeyYQMRIHCBMXBIMA-UHFFFAOYSA-N
XLogP3.14
TPSA95.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.48
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-morpholin-4-ylsulfonylphenoxy)ethyl 5-fluoro-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of 2-(4-morpholin-4-ylsulfonylphenoxy)ethyl 5-fluoro-3-methyl-1-benzofuran-2-carboxylate (CID 26966076) is 2-(4-morpholin-4-ylsulfonylphenoxy)ethyl 5-fluoro-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for 2-(4-morpholin-4-ylsulfonylphenoxy)ethyl 5-fluoro-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for 2-(4-morpholin-4-ylsulfonylphenoxy)ethyl 5-fluoro-3-methyl-1-benzofuran-2-carboxylate is Cc1c(C(=O)OCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)oc2ccc(F)cc12.
What is the InChIKey of 2-(4-morpholin-4-ylsulfonylphenoxy)ethyl 5-fluoro-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is YQMRIHCBMXBIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FNO7S/c1-15-19-14-16(23)2-7-20(19)31-21(15)22(25)30-13-12-29-17-3-5-18(6-4-17)32(26,27)24-8-10-28-11-9-24/h2-7,14H,8-13H2,1H3.
What are the key properties of 2-(4-morpholin-4-ylsulfonylphenoxy)ethyl 5-fluoro-3-methyl-1-benzofuran-2-carboxylate?
2-(4-morpholin-4-ylsulfonylphenoxy)ethyl 5-fluoro-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 463.48 g/mol, XLogP of 3.14, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-morpholin-4-ylsulfonylphenoxy)ethyl 5-fluoro-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 26966076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).