2-[1-[3-chloro-4-[(2,5-difluorophenyl)methoxy]phenyl]ethyl]-6-ethoxy-1H-benzimidazole

C24H21ClF2N2O2 — CID 89433720

IUPAC2-[1-[3-chloro-4-[(2,5-difluorophenyl)methoxy]phenyl]ethyl]-6-ethoxy-1H-benzimidazole
SMILESCCOc1ccc2nc(C(C)c3ccc(OCc4cc(F)ccc4F)c(Cl)c3)[nH]c2c1
InChIInChI=1S/C24H21ClF2N2O2/c1-3-30-18-6-8-21-22(12-18)29-24(28-21)14(2)15-4-9-23(19(25)11-15)31-13-16-10-17(26)5-7-20(16)27/h4-12,14H,3,13H2,1-2H3,(H,28,29)
InChIKeyGIPDPXXHFPHNLL-UHFFFAOYSA-N
MW442.89 g/mol
LogP6.62
Rot. Bonds7

About 2-[1-[3-chloro-4-[(2,5-difluorophenyl)methoxy]phenyl]ethyl]-6-ethoxy-1H-benzimidazole

2-[1-[3-chloro-4-[(2,5-difluorophenyl)methoxy]phenyl]ethyl]-6-ethoxy-1H-benzimidazole (PubChem CID 89433720) has the molecular formula C24H21ClF2N2O2 and a molecular weight of 442.89 g/mol. Its IUPAC name is 2-[1-[3-chloro-4-[(2,5-difluorophenyl)methoxy]phenyl]ethyl]-6-ethoxy-1H-benzimidazole.

Molecular Properties

Compound Name2-[1-[3-chloro-4-[(2,5-difluorophenyl)methoxy]phenyl]ethyl]-6-ethoxy-1H-benzimidazole
PubChem CID89433720
Molecular FormulaC24H21ClF2N2O2
Molecular Weight442.89 g/mol
Exact Mass442.13
IUPAC Name2-[1-[3-chloro-4-[(2,5-difluorophenyl)methoxy]phenyl]ethyl]-6-ethoxy-1H-benzimidazole
SMILESCCOc1ccc2nc(C(C)c3ccc(OCc4cc(F)ccc4F)c(Cl)c3)[nH]c2c1
InChIInChI=1S/C24H21ClF2N2O2/c1-3-30-18-6-8-21-22(12-18)29-24(28-21)14(2)15-4-9-23(19(25)11-15)31-13-16-10-17(26)5-7-20(16)27/h4-12,14H,3,13H2,1-2H3,(H,28,29)
InChIKeyGIPDPXXHFPHNLL-UHFFFAOYSA-N
XLogP6.62
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.89
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-chloro-4-[(2,5-difluorophenyl)methoxy]phenyl]ethyl]-6-ethoxy-1H-benzimidazole?
The IUPAC name of 2-[1-[3-chloro-4-[(2,5-difluorophenyl)methoxy]phenyl]ethyl]-6-ethoxy-1H-benzimidazole (CID 89433720) is 2-[1-[3-chloro-4-[(2,5-difluorophenyl)methoxy]phenyl]ethyl]-6-ethoxy-1H-benzimidazole.
What is the SMILES notation for 2-[1-[3-chloro-4-[(2,5-difluorophenyl)methoxy]phenyl]ethyl]-6-ethoxy-1H-benzimidazole?
The canonical SMILES for 2-[1-[3-chloro-4-[(2,5-difluorophenyl)methoxy]phenyl]ethyl]-6-ethoxy-1H-benzimidazole is CCOc1ccc2nc(C(C)c3ccc(OCc4cc(F)ccc4F)c(Cl)c3)[nH]c2c1.
What is the InChIKey of 2-[1-[3-chloro-4-[(2,5-difluorophenyl)methoxy]phenyl]ethyl]-6-ethoxy-1H-benzimidazole?
The InChIKey is GIPDPXXHFPHNLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF2N2O2/c1-3-30-18-6-8-21-22(12-18)29-24(28-21)14(2)15-4-9-23(19(25)11-15)31-13-16-10-17(26)5-7-20(16)27/h4-12,14H,3,13H2,1-2H3,(H,28,29).
What are the key properties of 2-[1-[3-chloro-4-[(2,5-difluorophenyl)methoxy]phenyl]ethyl]-6-ethoxy-1H-benzimidazole?
2-[1-[3-chloro-4-[(2,5-difluorophenyl)methoxy]phenyl]ethyl]-6-ethoxy-1H-benzimidazole has a molecular weight of 442.89 g/mol, XLogP of 6.62, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-chloro-4-[(2,5-difluorophenyl)methoxy]phenyl]ethyl]-6-ethoxy-1H-benzimidazole is sourced from PubChem (CID 89433720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).