2,6-ditert-butyl-4-[5-chloro-2-(furan-2-yl)benzimidazol-1-yl]phenol

C25H27ClN2O2 — CID 2868220

IUPAC2,6-ditert-butyl-4-[5-chloro-2-(furan-2-yl)benzimidazol-1-yl]phenol
SMILESCC(C)(C)c1cc(-n2c(-c3ccco3)nc3cc(Cl)ccc32)cc(C(C)(C)C)c1O
InChIInChI=1S/C25H27ClN2O2/c1-24(2,3)17-13-16(14-18(22(17)29)25(4,5)6)28-20-10-9-15(26)12-19(20)27-23(28)21-8-7-11-30-21/h7-14,29H,1-6H3
InChIKeyXJPPCNNYUKNDRF-UHFFFAOYSA-N
MW422.96 g/mol
LogP7.24
Rot. Bonds2

About 2,6-ditert-butyl-4-[5-chloro-2-(furan-2-yl)benzimidazol-1-yl]phenol

2,6-ditert-butyl-4-[5-chloro-2-(furan-2-yl)benzimidazol-1-yl]phenol (PubChem CID 2868220) has the molecular formula C25H27ClN2O2 and a molecular weight of 422.96 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[5-chloro-2-(furan-2-yl)benzimidazol-1-yl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[5-chloro-2-(furan-2-yl)benzimidazol-1-yl]phenol
PubChem CID2868220
Molecular FormulaC25H27ClN2O2
Molecular Weight422.96 g/mol
Exact Mass422.18
IUPAC Name2,6-ditert-butyl-4-[5-chloro-2-(furan-2-yl)benzimidazol-1-yl]phenol
SMILESCC(C)(C)c1cc(-n2c(-c3ccco3)nc3cc(Cl)ccc32)cc(C(C)(C)C)c1O
InChIInChI=1S/C25H27ClN2O2/c1-24(2,3)17-13-16(14-18(22(17)29)25(4,5)6)28-20-10-9-15(26)12-19(20)27-23(28)21-8-7-11-30-21/h7-14,29H,1-6H3
InChIKeyXJPPCNNYUKNDRF-UHFFFAOYSA-N
XLogP7.24
TPSA51.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.96
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[5-chloro-2-(furan-2-yl)benzimidazol-1-yl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[5-chloro-2-(furan-2-yl)benzimidazol-1-yl]phenol (CID 2868220) is 2,6-ditert-butyl-4-[5-chloro-2-(furan-2-yl)benzimidazol-1-yl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[5-chloro-2-(furan-2-yl)benzimidazol-1-yl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[5-chloro-2-(furan-2-yl)benzimidazol-1-yl]phenol is CC(C)(C)c1cc(-n2c(-c3ccco3)nc3cc(Cl)ccc32)cc(C(C)(C)C)c1O.
What is the InChIKey of 2,6-ditert-butyl-4-[5-chloro-2-(furan-2-yl)benzimidazol-1-yl]phenol?
The InChIKey is XJPPCNNYUKNDRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O2/c1-24(2,3)17-13-16(14-18(22(17)29)25(4,5)6)28-20-10-9-15(26)12-19(20)27-23(28)21-8-7-11-30-21/h7-14,29H,1-6H3.
What are the key properties of 2,6-ditert-butyl-4-[5-chloro-2-(furan-2-yl)benzimidazol-1-yl]phenol?
2,6-ditert-butyl-4-[5-chloro-2-(furan-2-yl)benzimidazol-1-yl]phenol has a molecular weight of 422.96 g/mol, XLogP of 7.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[5-chloro-2-(furan-2-yl)benzimidazol-1-yl]phenol is sourced from PubChem (CID 2868220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).