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

C25H16ClF3N2O4 — CID 59267461

IUPACmethyl 5-[[5-chloro-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoate
SMILESCOC(=O)c1cc(Oc2nc3cc(Cl)c(C#Cc4ccc(OC(F)(F)F)cc4)cc3[nH]2)ccc1C
InChIInChI=1S/C25H16ClF3N2O4/c1-14-3-8-18(12-19(14)23(32)33-2)34-24-30-21-11-16(20(26)13-22(21)31-24)7-4-15-5-9-17(10-6-15)35-25(27,28)29/h3,5-6,8-13H,1-2H3,(H,30,31)
InChIKeyLRIPNGAQUWKCKJ-UHFFFAOYSA-N
MW500.86 g/mol
LogP6.40
Rot. Bonds4

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

methyl 5-[[5-chloro-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoate (PubChem CID 59267461) has the molecular formula C25H16ClF3N2O4 and a molecular weight of 500.86 g/mol. Its IUPAC name is methyl 5-[[5-chloro-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 5-[[5-chloro-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoate
PubChem CID59267461
Molecular FormulaC25H16ClF3N2O4
Molecular Weight500.86 g/mol
Exact Mass500.08
IUPAC Namemethyl 5-[[5-chloro-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoate
SMILESCOC(=O)c1cc(Oc2nc3cc(Cl)c(C#Cc4ccc(OC(F)(F)F)cc4)cc3[nH]2)ccc1C
InChIInChI=1S/C25H16ClF3N2O4/c1-14-3-8-18(12-19(14)23(32)33-2)34-24-30-21-11-16(20(26)13-22(21)31-24)7-4-15-5-9-17(10-6-15)35-25(27,28)29/h3,5-6,8-13H,1-2H3,(H,30,31)
InChIKeyLRIPNGAQUWKCKJ-UHFFFAOYSA-N
XLogP6.40
TPSA73.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.86
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[5-chloro-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoate?
The IUPAC name of methyl 5-[[5-chloro-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoate (CID 59267461) is methyl 5-[[5-chloro-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoate.
What is the SMILES notation for methyl 5-[[5-chloro-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoate?
The canonical SMILES for methyl 5-[[5-chloro-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoate is COC(=O)c1cc(Oc2nc3cc(Cl)c(C#Cc4ccc(OC(F)(F)F)cc4)cc3[nH]2)ccc1C.
What is the InChIKey of methyl 5-[[5-chloro-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoate?
The InChIKey is LRIPNGAQUWKCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClF3N2O4/c1-14-3-8-18(12-19(14)23(32)33-2)34-24-30-21-11-16(20(26)13-22(21)31-24)7-4-15-5-9-17(10-6-15)35-25(27,28)29/h3,5-6,8-13H,1-2H3,(H,30,31).
What are the key properties of methyl 5-[[5-chloro-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoate?
methyl 5-[[5-chloro-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoate has a molecular weight of 500.86 g/mol, XLogP of 6.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[5-chloro-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoate is sourced from PubChem (CID 59267461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).