4-[3-fluoro-4-(4-hydroxybutanoyl)phenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide

C25H26FN3O5 — CID 58146176

IUPAC4-[3-fluoro-4-(4-hydroxybutanoyl)phenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide
SMILESCn1ccc(NC(=O)c2cc(Oc3ccc(C(=O)CCCO)c(F)c3)c3c(c2)OC(C)(C)C3)n1
InChIInChI=1S/C25H26FN3O5/c1-25(2)14-18-21(33-16-6-7-17(19(26)13-16)20(31)5-4-10-30)11-15(12-22(18)34-25)24(32)27-23-8-9-29(3)28-23/h6-9,11-13,30H,4-5,10,14H2,1-3H3,(H,27,28,32)
InChIKeyWQYAOTZEGQKUND-UHFFFAOYSA-N
MW467.50 g/mol
LogP4.27
Rot. Bonds8

About 4-[3-fluoro-4-(4-hydroxybutanoyl)phenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide

4-[3-fluoro-4-(4-hydroxybutanoyl)phenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide (PubChem CID 58146176) has the molecular formula C25H26FN3O5 and a molecular weight of 467.50 g/mol. Its IUPAC name is 4-[3-fluoro-4-(4-hydroxybutanoyl)phenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide.

Molecular Properties

Compound Name4-[3-fluoro-4-(4-hydroxybutanoyl)phenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide
PubChem CID58146176
Molecular FormulaC25H26FN3O5
Molecular Weight467.50 g/mol
Exact Mass467.19
IUPAC Name4-[3-fluoro-4-(4-hydroxybutanoyl)phenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide
SMILESCn1ccc(NC(=O)c2cc(Oc3ccc(C(=O)CCCO)c(F)c3)c3c(c2)OC(C)(C)C3)n1
InChIInChI=1S/C25H26FN3O5/c1-25(2)14-18-21(33-16-6-7-17(19(26)13-16)20(31)5-4-10-30)11-15(12-22(18)34-25)24(32)27-23-8-9-29(3)28-23/h6-9,11-13,30H,4-5,10,14H2,1-3H3,(H,27,28,32)
InChIKeyWQYAOTZEGQKUND-UHFFFAOYSA-N
XLogP4.27
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-4-(4-hydroxybutanoyl)phenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide?
The IUPAC name of 4-[3-fluoro-4-(4-hydroxybutanoyl)phenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide (CID 58146176) is 4-[3-fluoro-4-(4-hydroxybutanoyl)phenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide.
What is the SMILES notation for 4-[3-fluoro-4-(4-hydroxybutanoyl)phenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide?
The canonical SMILES for 4-[3-fluoro-4-(4-hydroxybutanoyl)phenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide is Cn1ccc(NC(=O)c2cc(Oc3ccc(C(=O)CCCO)c(F)c3)c3c(c2)OC(C)(C)C3)n1.
What is the InChIKey of 4-[3-fluoro-4-(4-hydroxybutanoyl)phenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide?
The InChIKey is WQYAOTZEGQKUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O5/c1-25(2)14-18-21(33-16-6-7-17(19(26)13-16)20(31)5-4-10-30)11-15(12-22(18)34-25)24(32)27-23-8-9-29(3)28-23/h6-9,11-13,30H,4-5,10,14H2,1-3H3,(H,27,28,32).
What are the key properties of 4-[3-fluoro-4-(4-hydroxybutanoyl)phenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide?
4-[3-fluoro-4-(4-hydroxybutanoyl)phenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide has a molecular weight of 467.50 g/mol, XLogP of 4.27, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-4-(4-hydroxybutanoyl)phenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide is sourced from PubChem (CID 58146176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).