2-[6-[[3-[3-fluoro-2,6-dimethyl-4-(oxolan-3-yloxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C29H29FO6 — CID 78140735

About 2-[6-[[3-[3-fluoro-2,6-dimethyl-4-(oxolan-3-yloxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[6-[[3-[3-fluoro-2,6-dimethyl-4-(oxolan-3-yloxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 78140735) has the molecular formula C29H29FO6 and a molecular weight of 492.54 g/mol. Its IUPAC name is 2-[6-[[3-[3-fluoro-2,6-dimethyl-4-(oxolan-3-yloxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[6-[[3-[3-fluoro-2,6-dimethyl-4-(oxolan-3-yloxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
• PubChem CID: 78140735
• Molecular Formula: C29H29FO6
• Molecular Weight: 492.54 g/mol
• Exact Mass: 492.19
• IUPAC Name: 2-[6-[[3-[3-fluoro-2,6-dimethyl-4-(oxolan-3-yloxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
• SMILES: Cc1cc(OC2CCOC2)c(F)c(C)c1-c1cccc(COc2ccc3c(c2)OCC3CC(=O)O)c1
• InChI: InChI=1S/C29H29FO6/c1-17-10-26(36-23-8-9-33-16-23)29(30)18(2)28(17)20-5-3-4-19(11-20)14-34-22-6-7-24-21(12-27(31)32)15-35-25(24)13-22/h3-7,10-11,13,21,23H,8-9,12,14-16H2,1-2H3,(H,31,32)
• InChIKey: HTSYLYIAOCWFTC-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 74.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.54
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[3-[3-fluoro-2,6-dimethyl-4-(oxolan-3-yloxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

The IUPAC name of 2-[6-[[3-[3-fluoro-2,6-dimethyl-4-(oxolan-3-yloxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 78140735) is 2-[6-[[3-[3-fluoro-2,6-dimethyl-4-(oxolan-3-yloxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

What is the SMILES notation for 2-[6-[[3-[3-fluoro-2,6-dimethyl-4-(oxolan-3-yloxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

The canonical SMILES for 2-[6-[[3-[3-fluoro-2,6-dimethyl-4-(oxolan-3-yloxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is Cc1cc(OC2CCOC2)c(F)c(C)c1-c1cccc(COc2ccc3c(c2)OCC3CC(=O)O)c1.

What is the InChIKey of 2-[6-[[3-[3-fluoro-2,6-dimethyl-4-(oxolan-3-yloxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

The InChIKey is HTSYLYIAOCWFTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FO6/c1-17-10-26(36-23-8-9-33-16-23)29(30)18(2)28(17)20-5-3-4-19(11-20)14-34-22-6-7-24-21(12-27(31)32)15-35-25(24)13-22/h3-7,10-11,13,21,23H,8-9,12,14-16H2,1-2H3,(H,31,32).

What are the key properties of 2-[6-[[3-[3-fluoro-2,6-dimethyl-4-(oxolan-3-yloxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

2-[6-[[3-[3-fluoro-2,6-dimethyl-4-(oxolan-3-yloxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 492.54 g/mol, XLogP of 5.81, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[3-[3-fluoro-2,6-dimethyl-4-(oxolan-3-yloxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 78140735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).