2-[4-chloro-3-[[4-[(5-fluoro-1,3-dihydro-2-benzofuran-1-yl)methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol

C28H28ClFO5 — CID 126607159

About 2-[4-chloro-3-[[4-[(5-fluoro-1,3-dihydro-2-benzofuran-1-yl)methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol

2-[4-chloro-3-[[4-[(5-fluoro-1,3-dihydro-2-benzofuran-1-yl)methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol (PubChem CID 126607159) has the molecular formula C28H28ClFO5 and a molecular weight of 498.98 g/mol. Its IUPAC name is 2-[4-chloro-3-[[4-[(5-fluoro-1,3-dihydro-2-benzofuran-1-yl)methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol.

Molecular Properties

• Compound Name: 2-[4-chloro-3-[[4-[(5-fluoro-1,3-dihydro-2-benzofuran-1-yl)methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol
• PubChem CID: 126607159
• Molecular Formula: C28H28ClFO5
• Molecular Weight: 498.98 g/mol
• Exact Mass: 498.16
• IUPAC Name: 2-[4-chloro-3-[[4-[(5-fluoro-1,3-dihydro-2-benzofuran-1-yl)methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol
• SMILES: OCC1CC(O)CC(c2ccc(Cl)c(Cc3ccc(OCC4OCc5cc(F)ccc54)cc3)c2)O1
• InChI: InChI=1S/C28H28ClFO5/c29-26-8-3-18(27-13-22(32)12-24(14-31)35-27)10-19(26)9-17-1-5-23(6-2-17)33-16-28-25-7-4-21(30)11-20(25)15-34-28/h1-8,10-11,22,24,27-28,31-32H,9,12-16H2
• InChIKey: FNROYDOLCPKBAV-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 68.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.98
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-[[4-[(5-fluoro-1,3-dihydro-2-benzofuran-1-yl)methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol?

The IUPAC name of 2-[4-chloro-3-[[4-[(5-fluoro-1,3-dihydro-2-benzofuran-1-yl)methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol (CID 126607159) is 2-[4-chloro-3-[[4-[(5-fluoro-1,3-dihydro-2-benzofuran-1-yl)methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol.

What is the SMILES notation for 2-[4-chloro-3-[[4-[(5-fluoro-1,3-dihydro-2-benzofuran-1-yl)methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol?

The canonical SMILES for 2-[4-chloro-3-[[4-[(5-fluoro-1,3-dihydro-2-benzofuran-1-yl)methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol is OCC1CC(O)CC(c2ccc(Cl)c(Cc3ccc(OCC4OCc5cc(F)ccc54)cc3)c2)O1.

What is the InChIKey of 2-[4-chloro-3-[[4-[(5-fluoro-1,3-dihydro-2-benzofuran-1-yl)methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol?

The InChIKey is FNROYDOLCPKBAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClFO5/c29-26-8-3-18(27-13-22(32)12-24(14-31)35-27)10-19(26)9-17-1-5-23(6-2-17)33-16-28-25-7-4-21(30)11-20(25)15-34-28/h1-8,10-11,22,24,27-28,31-32H,9,12-16H2.

What are the key properties of 2-[4-chloro-3-[[4-[(5-fluoro-1,3-dihydro-2-benzofuran-1-yl)methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol?

2-[4-chloro-3-[[4-[(5-fluoro-1,3-dihydro-2-benzofuran-1-yl)methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol has a molecular weight of 498.98 g/mol, XLogP of 5.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-3-[[4-[(5-fluoro-1,3-dihydro-2-benzofuran-1-yl)methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol is sourced from PubChem (CID 126607159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).