ethyl 6-[but-3-enyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-hydroxy-1-benzofuran-3-carboxylate

C22H22FNO6S — CID 88981485

IUPACethyl 6-[but-3-enyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-hydroxy-1-benzofuran-3-carboxylate
SMILESC=CCCN(c1cc2oc(-c3ccc(F)cc3)c(C(=O)OCC)c2cc1O)S(C)(=O)=O
InChIInChI=1S/C22H22FNO6S/c1-4-6-11-24(31(3,27)28)17-13-19-16(12-18(17)25)20(22(26)29-5-2)21(30-19)14-7-9-15(23)10-8-14/h4,7-10,12-13,25H,1,5-6,11H2,2-3H3
InChIKeyMFWSFJTYEFWEQW-UHFFFAOYSA-N
MW447.48 g/mol
LogP4.46
Rot. Bonds8

About ethyl 6-[but-3-enyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-hydroxy-1-benzofuran-3-carboxylate

ethyl 6-[but-3-enyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-hydroxy-1-benzofuran-3-carboxylate (PubChem CID 88981485) has the molecular formula C22H22FNO6S and a molecular weight of 447.48 g/mol. Its IUPAC name is ethyl 6-[but-3-enyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-hydroxy-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[but-3-enyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-hydroxy-1-benzofuran-3-carboxylate
PubChem CID88981485
Molecular FormulaC22H22FNO6S
Molecular Weight447.48 g/mol
Exact Mass447.12
IUPAC Nameethyl 6-[but-3-enyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-hydroxy-1-benzofuran-3-carboxylate
SMILESC=CCCN(c1cc2oc(-c3ccc(F)cc3)c(C(=O)OCC)c2cc1O)S(C)(=O)=O
InChIInChI=1S/C22H22FNO6S/c1-4-6-11-24(31(3,27)28)17-13-19-16(12-18(17)25)20(22(26)29-5-2)21(30-19)14-7-9-15(23)10-8-14/h4,7-10,12-13,25H,1,5-6,11H2,2-3H3
InChIKeyMFWSFJTYEFWEQW-UHFFFAOYSA-N
XLogP4.46
TPSA97.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.48
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(4-fluorophenyl)-5-methyl-6-[methylsulfonyl(pent-4-enyl)amino]-1-benzofuran-3-carboxylate
CID 88981494
ethyl 2-(4-fluorophenyl)-6-[2-(N-methylanilino)ethyl-methylsulfonylamino]-5-phenyl-1-benzofuran-3-carboxylate
CID 67394191
ethyl 5-acetyl-2-(4-methylphenyl)-6-[methylsulfonyl(prop-2-enyl)amino]-1-benzofuran-3-carboxylate
CID 118241980
carbamoyl 2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-5-propan-2-yloxy-1-benzofuran-3-carboxylate
CID 90686380
2-(4-fluorophenyl)-N-methyl-6-[methylsulfonyl(prop-2-enyl)amino]-5-phenyl-1-benzofuran-3-carboxamide
CID 53378508
ethyl 3-[6-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylsulfonylamino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate
CID 59275354
ethyl 2-[4-(4-fluorophenoxy)phenyl]-5-hydroxy-6-nitro-1-benzofuran-3-carboxylate
CID 67354947
2-(4-fluorophenyl)-6-[3-hydroxypropyl(methylsulfonyl)amino]-N,5-dimethyl-1-benzofuran-3-carboxamide
CID 123179356
2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-5-methoxy-1-benzofuran-3-carboxylic acid
CID 91485078
2-(4-fluorophenyl)-N-methyl-6-[methylsulfonyl(propyl)amino]-5-phenyl-1-benzofuran-3-carboxamide
CID 53378086
carbamoyl 2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate
CID 91295499
ethyl 2-(4-fluorophenyl)-5-hydroxy-4-nitro-1-benzofuran-3-carboxylate;ethyl 2-(4-fluorophenyl)-5-hydroxy-6-nitro-1-benzofuran-3-carboxylate
CID 161153046

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[but-3-enyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-hydroxy-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl 6-[but-3-enyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-hydroxy-1-benzofuran-3-carboxylate (CID 88981485) is ethyl 6-[but-3-enyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-hydroxy-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 6-[but-3-enyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-hydroxy-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl 6-[but-3-enyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-hydroxy-1-benzofuran-3-carboxylate is C=CCCN(c1cc2oc(-c3ccc(F)cc3)c(C(=O)OCC)c2cc1O)S(C)(=O)=O.
What is the InChIKey of ethyl 6-[but-3-enyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-hydroxy-1-benzofuran-3-carboxylate?
The InChIKey is MFWSFJTYEFWEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FNO6S/c1-4-6-11-24(31(3,27)28)17-13-19-16(12-18(17)25)20(22(26)29-5-2)21(30-19)14-7-9-15(23)10-8-14/h4,7-10,12-13,25H,1,5-6,11H2,2-3H3.
What are the key properties of ethyl 6-[but-3-enyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-hydroxy-1-benzofuran-3-carboxylate?
ethyl 6-[but-3-enyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-hydroxy-1-benzofuran-3-carboxylate has a molecular weight of 447.48 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[but-3-enyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-hydroxy-1-benzofuran-3-carboxylate is sourced from PubChem (CID 88981485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).