4-[3,5-dimethyl-4-[2-methyl-3-(spiro[3H-1-benzofuran-2,1'-cyclopropane]-6-yloxymethyl)phenyl]phenoxy]-2-methylbutan-2-ol

C31H36O4 — CID 162245592

About 4-[3,5-dimethyl-4-[2-methyl-3-(spiro[3H-1-benzofuran-2,1'-cyclopropane]-6-yloxymethyl)phenyl]phenoxy]-2-methylbutan-2-ol

4-[3,5-dimethyl-4-[2-methyl-3-(spiro[3H-1-benzofuran-2,1'-cyclopropane]-6-yloxymethyl)phenyl]phenoxy]-2-methylbutan-2-ol (PubChem CID 162245592) has the molecular formula C31H36O4 and a molecular weight of 472.63 g/mol. Its IUPAC name is 4-[3,5-dimethyl-4-[2-methyl-3-(spiro[3H-1-benzofuran-2,1'-cyclopropane]-6-yloxymethyl)phenyl]phenoxy]-2-methylbutan-2-ol.

Molecular Properties

• Compound Name: 4-[3,5-dimethyl-4-[2-methyl-3-(spiro[3H-1-benzofuran-2,1'-cyclopropane]-6-yloxymethyl)phenyl]phenoxy]-2-methylbutan-2-ol
• PubChem CID: 162245592
• Molecular Formula: C31H36O4
• Molecular Weight: 472.63 g/mol
• Exact Mass: 472.26
• IUPAC Name: 4-[3,5-dimethyl-4-[2-methyl-3-(spiro[3H-1-benzofuran-2,1'-cyclopropane]-6-yloxymethyl)phenyl]phenoxy]-2-methylbutan-2-ol
• SMILES: Cc1cc(OCCC(C)(C)O)cc(C)c1-c1cccc(COc2ccc3c(c2)OC2(CC2)C3)c1C
• InChI: InChI=1S/C31H36O4/c1-20-15-26(33-14-13-30(4,5)32)16-21(2)29(20)27-8-6-7-24(22(27)3)19-34-25-10-9-23-18-31(11-12-31)35-28(23)17-25/h6-10,15-17,32H,11-14,18-19H2,1-5H3
• InChIKey: DFGUQQJCQMOBJC-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 47.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.63
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-dimethyl-4-[2-methyl-3-(spiro[3H-1-benzofuran-2,1'-cyclopropane]-6-yloxymethyl)phenyl]phenoxy]-2-methylbutan-2-ol?

The IUPAC name of 4-[3,5-dimethyl-4-[2-methyl-3-(spiro[3H-1-benzofuran-2,1'-cyclopropane]-6-yloxymethyl)phenyl]phenoxy]-2-methylbutan-2-ol (CID 162245592) is 4-[3,5-dimethyl-4-[2-methyl-3-(spiro[3H-1-benzofuran-2,1'-cyclopropane]-6-yloxymethyl)phenyl]phenoxy]-2-methylbutan-2-ol.

What is the SMILES notation for 4-[3,5-dimethyl-4-[2-methyl-3-(spiro[3H-1-benzofuran-2,1'-cyclopropane]-6-yloxymethyl)phenyl]phenoxy]-2-methylbutan-2-ol?

The canonical SMILES for 4-[3,5-dimethyl-4-[2-methyl-3-(spiro[3H-1-benzofuran-2,1'-cyclopropane]-6-yloxymethyl)phenyl]phenoxy]-2-methylbutan-2-ol is Cc1cc(OCCC(C)(C)O)cc(C)c1-c1cccc(COc2ccc3c(c2)OC2(CC2)C3)c1C.

What is the InChIKey of 4-[3,5-dimethyl-4-[2-methyl-3-(spiro[3H-1-benzofuran-2,1'-cyclopropane]-6-yloxymethyl)phenyl]phenoxy]-2-methylbutan-2-ol?

The InChIKey is DFGUQQJCQMOBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36O4/c1-20-15-26(33-14-13-30(4,5)32)16-21(2)29(20)27-8-6-7-24(22(27)3)19-34-25-10-9-23-18-31(11-12-31)35-28(23)17-25/h6-10,15-17,32H,11-14,18-19H2,1-5H3.

What are the key properties of 4-[3,5-dimethyl-4-[2-methyl-3-(spiro[3H-1-benzofuran-2,1'-cyclopropane]-6-yloxymethyl)phenyl]phenoxy]-2-methylbutan-2-ol?

4-[3,5-dimethyl-4-[2-methyl-3-(spiro[3H-1-benzofuran-2,1'-cyclopropane]-6-yloxymethyl)phenyl]phenoxy]-2-methylbutan-2-ol has a molecular weight of 472.63 g/mol, XLogP of 6.87, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3,5-dimethyl-4-[2-methyl-3-(spiro[3H-1-benzofuran-2,1'-cyclopropane]-6-yloxymethyl)phenyl]phenoxy]-2-methylbutan-2-ol is sourced from PubChem (CID 162245592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).