3-[(5-fluoro-1-benzofuran-7-yl)oxy]-N-[4-(2-hydroxypropan-2-yl)cyclohexyl]cyclobutane-1-carboxamide

C22H28FNO4 — CID 139369121

IUPAC3-[(5-fluoro-1-benzofuran-7-yl)oxy]-N-[4-(2-hydroxypropan-2-yl)cyclohexyl]cyclobutane-1-carboxamide
SMILESCC(C)(O)C1CCC(NC(=O)C2CC(Oc3cc(F)cc4ccoc34)C2)CC1
InChIInChI=1S/C22H28FNO4/c1-22(2,26)15-3-5-17(6-4-15)24-21(25)14-10-18(11-14)28-19-12-16(23)9-13-7-8-27-20(13)19/h7-9,12,14-15,17-18,26H,3-6,10-11H2,1-2H3,(H,24,25)
InChIKeyMMPRFIXPJDQIAV-UHFFFAOYSA-N
MW389.47 g/mol
LogP4.18
Rot. Bonds5

About 3-[(5-fluoro-1-benzofuran-7-yl)oxy]-N-[4-(2-hydroxypropan-2-yl)cyclohexyl]cyclobutane-1-carboxamide

3-[(5-fluoro-1-benzofuran-7-yl)oxy]-N-[4-(2-hydroxypropan-2-yl)cyclohexyl]cyclobutane-1-carboxamide (PubChem CID 139369121) has the molecular formula C22H28FNO4 and a molecular weight of 389.47 g/mol. Its IUPAC name is 3-[(5-fluoro-1-benzofuran-7-yl)oxy]-N-[4-(2-hydroxypropan-2-yl)cyclohexyl]cyclobutane-1-carboxamide.

Molecular Properties

Compound Name3-[(5-fluoro-1-benzofuran-7-yl)oxy]-N-[4-(2-hydroxypropan-2-yl)cyclohexyl]cyclobutane-1-carboxamide
PubChem CID139369121
Molecular FormulaC22H28FNO4
Molecular Weight389.47 g/mol
Exact Mass389.20
IUPAC Name3-[(5-fluoro-1-benzofuran-7-yl)oxy]-N-[4-(2-hydroxypropan-2-yl)cyclohexyl]cyclobutane-1-carboxamide
SMILESCC(C)(O)C1CCC(NC(=O)C2CC(Oc3cc(F)cc4ccoc34)C2)CC1
InChIInChI=1S/C22H28FNO4/c1-22(2,26)15-3-5-17(6-4-15)24-21(25)14-10-18(11-14)28-19-12-16(23)9-13-7-8-27-20(13)19/h7-9,12,14-15,17-18,26H,3-6,10-11H2,1-2H3,(H,24,25)
InChIKeyMMPRFIXPJDQIAV-UHFFFAOYSA-N
XLogP4.18
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-fluoro-1-benzofuran-7-yl)oxy]-N-[4-(2-hydroxypropan-2-yl)cyclohexyl]cyclobutane-1-carboxamide?
The IUPAC name of 3-[(5-fluoro-1-benzofuran-7-yl)oxy]-N-[4-(2-hydroxypropan-2-yl)cyclohexyl]cyclobutane-1-carboxamide (CID 139369121) is 3-[(5-fluoro-1-benzofuran-7-yl)oxy]-N-[4-(2-hydroxypropan-2-yl)cyclohexyl]cyclobutane-1-carboxamide.
What is the SMILES notation for 3-[(5-fluoro-1-benzofuran-7-yl)oxy]-N-[4-(2-hydroxypropan-2-yl)cyclohexyl]cyclobutane-1-carboxamide?
The canonical SMILES for 3-[(5-fluoro-1-benzofuran-7-yl)oxy]-N-[4-(2-hydroxypropan-2-yl)cyclohexyl]cyclobutane-1-carboxamide is CC(C)(O)C1CCC(NC(=O)C2CC(Oc3cc(F)cc4ccoc34)C2)CC1.
What is the InChIKey of 3-[(5-fluoro-1-benzofuran-7-yl)oxy]-N-[4-(2-hydroxypropan-2-yl)cyclohexyl]cyclobutane-1-carboxamide?
The InChIKey is MMPRFIXPJDQIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FNO4/c1-22(2,26)15-3-5-17(6-4-15)24-21(25)14-10-18(11-14)28-19-12-16(23)9-13-7-8-27-20(13)19/h7-9,12,14-15,17-18,26H,3-6,10-11H2,1-2H3,(H,24,25).
What are the key properties of 3-[(5-fluoro-1-benzofuran-7-yl)oxy]-N-[4-(2-hydroxypropan-2-yl)cyclohexyl]cyclobutane-1-carboxamide?
3-[(5-fluoro-1-benzofuran-7-yl)oxy]-N-[4-(2-hydroxypropan-2-yl)cyclohexyl]cyclobutane-1-carboxamide has a molecular weight of 389.47 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-fluoro-1-benzofuran-7-yl)oxy]-N-[4-(2-hydroxypropan-2-yl)cyclohexyl]cyclobutane-1-carboxamide is sourced from PubChem (CID 139369121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).