2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-4-fluoro-1H-benzimidazole

C22H20ClFN2O2 — CID 44530389

IUPAC2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-4-fluoro-1H-benzimidazole
SMILESCC(C)COc1ccc(Cl)cc1Cc1ccc(-c2nc3c(F)cccc3[nH]2)o1
InChIInChI=1S/C22H20ClFN2O2/c1-13(2)12-27-19-8-6-15(23)10-14(19)11-16-7-9-20(28-16)22-25-18-5-3-4-17(24)21(18)26-22/h3-10,13H,11-12H2,1-2H3,(H,25,26)
InChIKeyNTNAKRVEUAMVDX-UHFFFAOYSA-N
MW398.87 g/mol
LogP6.24
Rot. Bonds6

About 2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-4-fluoro-1H-benzimidazole

2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-4-fluoro-1H-benzimidazole (PubChem CID 44530389) has the molecular formula C22H20ClFN2O2 and a molecular weight of 398.87 g/mol. Its IUPAC name is 2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-4-fluoro-1H-benzimidazole.

Molecular Properties

Compound Name2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-4-fluoro-1H-benzimidazole
PubChem CID44530389
Molecular FormulaC22H20ClFN2O2
Molecular Weight398.87 g/mol
Exact Mass398.12
IUPAC Name2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-4-fluoro-1H-benzimidazole
SMILESCC(C)COc1ccc(Cl)cc1Cc1ccc(-c2nc3c(F)cccc3[nH]2)o1
InChIInChI=1S/C22H20ClFN2O2/c1-13(2)12-27-19-8-6-15(23)10-14(19)11-16-7-9-20(28-16)22-25-18-5-3-4-17(24)21(18)26-22/h3-10,13H,11-12H2,1-2H3,(H,25,26)
InChIKeyNTNAKRVEUAMVDX-UHFFFAOYSA-N
XLogP6.24
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.87
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-4-fluoro-1H-benzimidazole?
The IUPAC name of 2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-4-fluoro-1H-benzimidazole (CID 44530389) is 2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-4-fluoro-1H-benzimidazole.
What is the SMILES notation for 2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-4-fluoro-1H-benzimidazole?
The canonical SMILES for 2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-4-fluoro-1H-benzimidazole is CC(C)COc1ccc(Cl)cc1Cc1ccc(-c2nc3c(F)cccc3[nH]2)o1.
What is the InChIKey of 2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-4-fluoro-1H-benzimidazole?
The InChIKey is NTNAKRVEUAMVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN2O2/c1-13(2)12-27-19-8-6-15(23)10-14(19)11-16-7-9-20(28-16)22-25-18-5-3-4-17(24)21(18)26-22/h3-10,13H,11-12H2,1-2H3,(H,25,26).
What are the key properties of 2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-4-fluoro-1H-benzimidazole?
2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-4-fluoro-1H-benzimidazole has a molecular weight of 398.87 g/mol, XLogP of 6.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-4-fluoro-1H-benzimidazole is sourced from PubChem (CID 44530389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).