methyl 5-[[6-chloro-5-[4-(2-fluorophenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoate

C28H20ClFN2O3 — CID 59267468

IUPACmethyl 5-[[6-chloro-5-[4-(2-fluorophenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoate
SMILESCOC(=O)c1cc(Oc2nc3cc(-c4ccc(-c5ccccc5F)cc4)c(Cl)cc3[nH]2)ccc1C
InChIInChI=1S/C28H20ClFN2O3/c1-16-7-12-19(13-21(16)27(33)34-2)35-28-31-25-14-22(23(29)15-26(25)32-28)18-10-8-17(9-11-18)20-5-3-4-6-24(20)30/h3-15H,1-2H3,(H,31,32)
InChIKeyBBCXGSQQECCSFL-UHFFFAOYSA-N
MW486.93 g/mol
LogP7.58
Rot. Bonds5

About methyl 5-[[6-chloro-5-[4-(2-fluorophenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoate

methyl 5-[[6-chloro-5-[4-(2-fluorophenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoate (PubChem CID 59267468) has the molecular formula C28H20ClFN2O3 and a molecular weight of 486.93 g/mol. Its IUPAC name is methyl 5-[[6-chloro-5-[4-(2-fluorophenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 5-[[6-chloro-5-[4-(2-fluorophenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoate
PubChem CID59267468
Molecular FormulaC28H20ClFN2O3
Molecular Weight486.93 g/mol
Exact Mass486.11
IUPAC Namemethyl 5-[[6-chloro-5-[4-(2-fluorophenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoate
SMILESCOC(=O)c1cc(Oc2nc3cc(-c4ccc(-c5ccccc5F)cc4)c(Cl)cc3[nH]2)ccc1C
InChIInChI=1S/C28H20ClFN2O3/c1-16-7-12-19(13-21(16)27(33)34-2)35-28-31-25-14-22(23(29)15-26(25)32-28)18-10-8-17(9-11-18)20-5-3-4-6-24(20)30/h3-15H,1-2H3,(H,31,32)
InChIKeyBBCXGSQQECCSFL-UHFFFAOYSA-N
XLogP7.58
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.93
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[6-chloro-5-[4-(2-fluorophenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoate?
The IUPAC name of methyl 5-[[6-chloro-5-[4-(2-fluorophenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoate (CID 59267468) is methyl 5-[[6-chloro-5-[4-(2-fluorophenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoate.
What is the SMILES notation for methyl 5-[[6-chloro-5-[4-(2-fluorophenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoate?
The canonical SMILES for methyl 5-[[6-chloro-5-[4-(2-fluorophenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoate is COC(=O)c1cc(Oc2nc3cc(-c4ccc(-c5ccccc5F)cc4)c(Cl)cc3[nH]2)ccc1C.
What is the InChIKey of methyl 5-[[6-chloro-5-[4-(2-fluorophenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoate?
The InChIKey is BBCXGSQQECCSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClFN2O3/c1-16-7-12-19(13-21(16)27(33)34-2)35-28-31-25-14-22(23(29)15-26(25)32-28)18-10-8-17(9-11-18)20-5-3-4-6-24(20)30/h3-15H,1-2H3,(H,31,32).
What are the key properties of methyl 5-[[6-chloro-5-[4-(2-fluorophenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoate?
methyl 5-[[6-chloro-5-[4-(2-fluorophenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoate has a molecular weight of 486.93 g/mol, XLogP of 7.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[6-chloro-5-[4-(2-fluorophenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoate is sourced from PubChem (CID 59267468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).