ethyl 2-(3,5-difluoro-4-hydroxyphenyl)-5-hydroxy-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxylate

C23H23F2NO5 — CID 122644523

IUPACethyl 2-(3,5-difluoro-4-hydroxyphenyl)-5-hydroxy-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(-c2cc(F)c(O)c(F)c2)oc2ccc(O)c(CN3CCCCC3)c12
InChIInChI=1S/C23H23F2NO5/c1-2-30-23(29)20-19-14(12-26-8-4-3-5-9-26)17(27)6-7-18(19)31-22(20)13-10-15(24)21(28)16(25)11-13/h6-7,10-11,27-28H,2-5,8-9,12H2,1H3
InChIKeyCPYPHVZLOILKNB-UHFFFAOYSA-N
MW431.44 g/mol
LogP4.95
Rot. Bonds5

About ethyl 2-(3,5-difluoro-4-hydroxyphenyl)-5-hydroxy-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxylate

ethyl 2-(3,5-difluoro-4-hydroxyphenyl)-5-hydroxy-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxylate (PubChem CID 122644523) has the molecular formula C23H23F2NO5 and a molecular weight of 431.44 g/mol. Its IUPAC name is ethyl 2-(3,5-difluoro-4-hydroxyphenyl)-5-hydroxy-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3,5-difluoro-4-hydroxyphenyl)-5-hydroxy-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxylate
PubChem CID122644523
Molecular FormulaC23H23F2NO5
Molecular Weight431.44 g/mol
Exact Mass431.15
IUPAC Nameethyl 2-(3,5-difluoro-4-hydroxyphenyl)-5-hydroxy-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(-c2cc(F)c(O)c(F)c2)oc2ccc(O)c(CN3CCCCC3)c12
InChIInChI=1S/C23H23F2NO5/c1-2-30-23(29)20-19-14(12-26-8-4-3-5-9-26)17(27)6-7-18(19)31-22(20)13-10-15(24)21(28)16(25)11-13/h6-7,10-11,27-28H,2-5,8-9,12H2,1H3
InChIKeyCPYPHVZLOILKNB-UHFFFAOYSA-N
XLogP4.95
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

CID 122644519
CID 122644519
CID 40122
CID 40122
CID 657581
CID 657581
CID 2129850
CID 2129850
CID 23724433
CID 23724433
CID 10452131
CID 10452131
CID 1113703
CID 1113703
CID 2129848
CID 2129848
CID 162624744
CID 162624744
CID 759871
CID 759871
CID 1523396
CID 1523396
CID 34623
CID 34623

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,5-difluoro-4-hydroxyphenyl)-5-hydroxy-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl 2-(3,5-difluoro-4-hydroxyphenyl)-5-hydroxy-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxylate (CID 122644523) is ethyl 2-(3,5-difluoro-4-hydroxyphenyl)-5-hydroxy-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 2-(3,5-difluoro-4-hydroxyphenyl)-5-hydroxy-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl 2-(3,5-difluoro-4-hydroxyphenyl)-5-hydroxy-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxylate is CCOC(=O)c1c(-c2cc(F)c(O)c(F)c2)oc2ccc(O)c(CN3CCCCC3)c12.
What is the InChIKey of ethyl 2-(3,5-difluoro-4-hydroxyphenyl)-5-hydroxy-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxylate?
The InChIKey is CPYPHVZLOILKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2NO5/c1-2-30-23(29)20-19-14(12-26-8-4-3-5-9-26)17(27)6-7-18(19)31-22(20)13-10-15(24)21(28)16(25)11-13/h6-7,10-11,27-28H,2-5,8-9,12H2,1H3.
What are the key properties of ethyl 2-(3,5-difluoro-4-hydroxyphenyl)-5-hydroxy-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxylate?
ethyl 2-(3,5-difluoro-4-hydroxyphenyl)-5-hydroxy-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxylate has a molecular weight of 431.44 g/mol, XLogP of 4.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,5-difluoro-4-hydroxyphenyl)-5-hydroxy-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxylate is sourced from PubChem (CID 122644523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).