2-[4-[[7-chloro-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydro-1-benzofuran-6-yl]methyl]phenyl]acetonitrile

C23H24ClNO6 — CID 78002426

About 2-[4-[[7-chloro-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydro-1-benzofuran-6-yl]methyl]phenyl]acetonitrile

2-[4-[[7-chloro-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydro-1-benzofuran-6-yl]methyl]phenyl]acetonitrile (PubChem CID 78002426) has the molecular formula C23H24ClNO6 and a molecular weight of 445.90 g/mol. Its IUPAC name is 2-[4-[[7-chloro-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydro-1-benzofuran-6-yl]methyl]phenyl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[[7-chloro-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydro-1-benzofuran-6-yl]methyl]phenyl]acetonitrile
• PubChem CID: 78002426
• Molecular Formula: C23H24ClNO6
• Molecular Weight: 445.90 g/mol
• Exact Mass: 445.13
• IUPAC Name: 2-[4-[[7-chloro-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydro-1-benzofuran-6-yl]methyl]phenyl]acetonitrile
• SMILES: N#CCc1ccc(Cc2cc(C3OC(CO)C(O)C(O)C3O)c3c(c2Cl)OCC3)cc1
• InChI: InChI=1S/C23H24ClNO6/c24-18-14(9-13-3-1-12(2-4-13)5-7-25)10-16(15-6-8-30-22(15)18)23-21(29)20(28)19(27)17(11-26)31-23/h1-4,10,17,19-21,23,26-29H,5-6,8-9,11H2
• InChIKey: LNCYGAPOOXNDJU-UHFFFAOYSA-N
• XLogP: 1.45
• TPSA: 123.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.90
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[7-chloro-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydro-1-benzofuran-6-yl]methyl]phenyl]acetonitrile?

The IUPAC name of 2-[4-[[7-chloro-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydro-1-benzofuran-6-yl]methyl]phenyl]acetonitrile (CID 78002426) is 2-[4-[[7-chloro-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydro-1-benzofuran-6-yl]methyl]phenyl]acetonitrile.

What is the SMILES notation for 2-[4-[[7-chloro-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydro-1-benzofuran-6-yl]methyl]phenyl]acetonitrile?

The canonical SMILES for 2-[4-[[7-chloro-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydro-1-benzofuran-6-yl]methyl]phenyl]acetonitrile is N#CCc1ccc(Cc2cc(C3OC(CO)C(O)C(O)C3O)c3c(c2Cl)OCC3)cc1.

What is the InChIKey of 2-[4-[[7-chloro-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydro-1-benzofuran-6-yl]methyl]phenyl]acetonitrile?

The InChIKey is LNCYGAPOOXNDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClNO6/c24-18-14(9-13-3-1-12(2-4-13)5-7-25)10-16(15-6-8-30-22(15)18)23-21(29)20(28)19(27)17(11-26)31-23/h1-4,10,17,19-21,23,26-29H,5-6,8-9,11H2.

What are the key properties of 2-[4-[[7-chloro-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydro-1-benzofuran-6-yl]methyl]phenyl]acetonitrile?

2-[4-[[7-chloro-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydro-1-benzofuran-6-yl]methyl]phenyl]acetonitrile has a molecular weight of 445.90 g/mol, XLogP of 1.45, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[7-chloro-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydro-1-benzofuran-6-yl]methyl]phenyl]acetonitrile is sourced from PubChem (CID 78002426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).