[(3R)-6-[[2-amino-5-[2,6-dimethyl-4-(oxolan-3-yloxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]methanol

C28H31NO5 — CID 163931504

About [(3R)-6-[[2-amino-5-[2,6-dimethyl-4-(oxolan-3-yloxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]methanol

[(3R)-6-[[2-amino-5-[2,6-dimethyl-4-(oxolan-3-yloxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]methanol (PubChem CID 163931504) has the molecular formula C28H31NO5 and a molecular weight of 461.56 g/mol. Its IUPAC name is [(3R)-6-[[2-amino-5-[2,6-dimethyl-4-(oxolan-3-yloxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]methanol.

Molecular Properties

• Compound Name: [(3R)-6-[[2-amino-5-[2,6-dimethyl-4-(oxolan-3-yloxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]methanol
• PubChem CID: 163931504
• Molecular Formula: C28H31NO5
• Molecular Weight: 461.56 g/mol
• Exact Mass: 461.22
• IUPAC Name: [(3R)-6-[[2-amino-5-[2,6-dimethyl-4-(oxolan-3-yloxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]methanol
• SMILES: Cc1cc(OC2CCOC2)cc(C)c1-c1ccc(N)c(COc2ccc3c(c2)OC[C@H]3CO)c1
• InChI: InChI=1S/C28H31NO5/c1-17-9-24(34-23-7-8-31-16-23)10-18(2)28(17)19-3-6-26(29)20(11-19)14-32-22-4-5-25-21(13-30)15-33-27(25)12-22/h3-6,9-12,21,23,30H,7-8,13-16,29H2,1-2H3/t21-,23?/m1/s1
• InChIKey: RJBGFHIRNPTBHB-FKHAVUOCSA-N
• XLogP: 4.77
• TPSA: 83.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.56
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R)-6-[[2-amino-5-[2,6-dimethyl-4-(oxolan-3-yloxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]methanol?

The IUPAC name of [(3R)-6-[[2-amino-5-[2,6-dimethyl-4-(oxolan-3-yloxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]methanol (CID 163931504) is [(3R)-6-[[2-amino-5-[2,6-dimethyl-4-(oxolan-3-yloxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]methanol.

What is the SMILES notation for [(3R)-6-[[2-amino-5-[2,6-dimethyl-4-(oxolan-3-yloxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]methanol?

The canonical SMILES for [(3R)-6-[[2-amino-5-[2,6-dimethyl-4-(oxolan-3-yloxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]methanol is Cc1cc(OC2CCOC2)cc(C)c1-c1ccc(N)c(COc2ccc3c(c2)OC[C@H]3CO)c1.

What is the InChIKey of [(3R)-6-[[2-amino-5-[2,6-dimethyl-4-(oxolan-3-yloxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]methanol?

The InChIKey is RJBGFHIRNPTBHB-FKHAVUOCSA-N. The full InChI is InChI=1S/C28H31NO5/c1-17-9-24(34-23-7-8-31-16-23)10-18(2)28(17)19-3-6-26(29)20(11-19)14-32-22-4-5-25-21(13-30)15-33-27(25)12-22/h3-6,9-12,21,23,30H,7-8,13-16,29H2,1-2H3/t21-,23?/m1/s1.

What are the key properties of [(3R)-6-[[2-amino-5-[2,6-dimethyl-4-(oxolan-3-yloxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]methanol?

[(3R)-6-[[2-amino-5-[2,6-dimethyl-4-(oxolan-3-yloxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]methanol has a molecular weight of 461.56 g/mol, XLogP of 4.77, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-6-[[2-amino-5-[2,6-dimethyl-4-(oxolan-3-yloxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]methanol is sourced from PubChem (CID 163931504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).