7-(5-chloro-2-methoxyphenyl)-5-fluoro-N-[3-(hydroxymethyl)cyclobutyl]-1-benzofuran-2-carboxamide

C21H19ClFNO4 — CID 162763869

IUPAC7-(5-chloro-2-methoxyphenyl)-5-fluoro-N-[3-(hydroxymethyl)cyclobutyl]-1-benzofuran-2-carboxamide
SMILESCOc1ccc(Cl)cc1-c1cc(F)cc2cc(C(=O)NC3CC(CO)C3)oc12
InChIInChI=1S/C21H19ClFNO4/c1-27-18-3-2-13(22)8-16(18)17-9-14(23)6-12-7-19(28-20(12)17)21(26)24-15-4-11(5-15)10-25/h2-3,6-9,11,15,25H,4-5,10H2,1H3,(H,24,26)
InChIKeyGDUCPNUJKARUOF-UHFFFAOYSA-N
MW403.84 g/mol
LogP4.40
Rot. Bonds5

About 7-(5-chloro-2-methoxyphenyl)-5-fluoro-N-[3-(hydroxymethyl)cyclobutyl]-1-benzofuran-2-carboxamide

7-(5-chloro-2-methoxyphenyl)-5-fluoro-N-[3-(hydroxymethyl)cyclobutyl]-1-benzofuran-2-carboxamide (PubChem CID 162763869) has the molecular formula C21H19ClFNO4 and a molecular weight of 403.84 g/mol. Its IUPAC name is 7-(5-chloro-2-methoxyphenyl)-5-fluoro-N-[3-(hydroxymethyl)cyclobutyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name7-(5-chloro-2-methoxyphenyl)-5-fluoro-N-[3-(hydroxymethyl)cyclobutyl]-1-benzofuran-2-carboxamide
PubChem CID162763869
Molecular FormulaC21H19ClFNO4
Molecular Weight403.84 g/mol
Exact Mass403.10
IUPAC Name7-(5-chloro-2-methoxyphenyl)-5-fluoro-N-[3-(hydroxymethyl)cyclobutyl]-1-benzofuran-2-carboxamide
SMILESCOc1ccc(Cl)cc1-c1cc(F)cc2cc(C(=O)NC3CC(CO)C3)oc12
InChIInChI=1S/C21H19ClFNO4/c1-27-18-3-2-13(22)8-16(18)17-9-14(23)6-12-7-19(28-20(12)17)21(26)24-15-4-11(5-15)10-25/h2-3,6-9,11,15,25H,4-5,10H2,1H3,(H,24,26)
InChIKeyGDUCPNUJKARUOF-UHFFFAOYSA-N
XLogP4.40
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.84
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(5-chloro-2-methoxyphenyl)-5-fluoro-N-[3-(hydroxymethyl)cyclobutyl]-1-benzofuran-2-carboxamide?
The IUPAC name of 7-(5-chloro-2-methoxyphenyl)-5-fluoro-N-[3-(hydroxymethyl)cyclobutyl]-1-benzofuran-2-carboxamide (CID 162763869) is 7-(5-chloro-2-methoxyphenyl)-5-fluoro-N-[3-(hydroxymethyl)cyclobutyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 7-(5-chloro-2-methoxyphenyl)-5-fluoro-N-[3-(hydroxymethyl)cyclobutyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 7-(5-chloro-2-methoxyphenyl)-5-fluoro-N-[3-(hydroxymethyl)cyclobutyl]-1-benzofuran-2-carboxamide is COc1ccc(Cl)cc1-c1cc(F)cc2cc(C(=O)NC3CC(CO)C3)oc12.
What is the InChIKey of 7-(5-chloro-2-methoxyphenyl)-5-fluoro-N-[3-(hydroxymethyl)cyclobutyl]-1-benzofuran-2-carboxamide?
The InChIKey is GDUCPNUJKARUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFNO4/c1-27-18-3-2-13(22)8-16(18)17-9-14(23)6-12-7-19(28-20(12)17)21(26)24-15-4-11(5-15)10-25/h2-3,6-9,11,15,25H,4-5,10H2,1H3,(H,24,26).
What are the key properties of 7-(5-chloro-2-methoxyphenyl)-5-fluoro-N-[3-(hydroxymethyl)cyclobutyl]-1-benzofuran-2-carboxamide?
7-(5-chloro-2-methoxyphenyl)-5-fluoro-N-[3-(hydroxymethyl)cyclobutyl]-1-benzofuran-2-carboxamide has a molecular weight of 403.84 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-chloro-2-methoxyphenyl)-5-fluoro-N-[3-(hydroxymethyl)cyclobutyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 162763869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).