methyl 5-[[6-chloro-5-[4-[1-(difluoromethyl)-6-oxo-3-pyridinyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoate

C28H20ClF2N3O4 — CID 59267771

IUPACmethyl 5-[[6-chloro-5-[4-[1-(difluoromethyl)-6-oxo-3-pyridinyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoate
SMILESCOC(=O)c1cc(Oc2nc3cc(-c4ccc(-c5ccc(=O)n(C(F)F)c5)cc4)c(Cl)cc3[nH]2)ccc1C
InChIInChI=1S/C28H20ClF2N3O4/c1-15-3-9-19(11-20(15)26(36)37-2)38-28-32-23-12-21(22(29)13-24(23)33-28)17-6-4-16(5-7-17)18-8-10-25(35)34(14-18)27(30)31/h3-14,27H,1-2H3,(H,32,33)
InChIKeyMHBHBPRWOSQOBZ-UHFFFAOYSA-N
MW535.93 g/mol
LogP6.99
Rot. Bonds6

About methyl 5-[[6-chloro-5-[4-[1-(difluoromethyl)-6-oxo-3-pyridinyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoate

methyl 5-[[6-chloro-5-[4-[1-(difluoromethyl)-6-oxo-3-pyridinyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoate (PubChem CID 59267771) has the molecular formula C28H20ClF2N3O4 and a molecular weight of 535.93 g/mol. Its IUPAC name is methyl 5-[[6-chloro-5-[4-[1-(difluoromethyl)-6-oxo-3-pyridinyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 5-[[6-chloro-5-[4-[1-(difluoromethyl)-6-oxo-3-pyridinyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoate
PubChem CID59267771
Molecular FormulaC28H20ClF2N3O4
Molecular Weight535.93 g/mol
Exact Mass535.11
IUPAC Namemethyl 5-[[6-chloro-5-[4-[1-(difluoromethyl)-6-oxo-3-pyridinyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoate
SMILESCOC(=O)c1cc(Oc2nc3cc(-c4ccc(-c5ccc(=O)n(C(F)F)c5)cc4)c(Cl)cc3[nH]2)ccc1C
InChIInChI=1S/C28H20ClF2N3O4/c1-15-3-9-19(11-20(15)26(36)37-2)38-28-32-23-12-21(22(29)13-24(23)33-28)17-6-4-16(5-7-17)18-8-10-25(35)34(14-18)27(30)31/h3-14,27H,1-2H3,(H,32,33)
InChIKeyMHBHBPRWOSQOBZ-UHFFFAOYSA-N
XLogP6.99
TPSA86.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.93
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[6-chloro-5-[4-[1-(difluoromethyl)-6-oxo-3-pyridinyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoate?
The IUPAC name of methyl 5-[[6-chloro-5-[4-[1-(difluoromethyl)-6-oxo-3-pyridinyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoate (CID 59267771) is methyl 5-[[6-chloro-5-[4-[1-(difluoromethyl)-6-oxo-3-pyridinyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoate.
What is the SMILES notation for methyl 5-[[6-chloro-5-[4-[1-(difluoromethyl)-6-oxo-3-pyridinyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoate?
The canonical SMILES for methyl 5-[[6-chloro-5-[4-[1-(difluoromethyl)-6-oxo-3-pyridinyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoate is COC(=O)c1cc(Oc2nc3cc(-c4ccc(-c5ccc(=O)n(C(F)F)c5)cc4)c(Cl)cc3[nH]2)ccc1C.
What is the InChIKey of methyl 5-[[6-chloro-5-[4-[1-(difluoromethyl)-6-oxo-3-pyridinyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoate?
The InChIKey is MHBHBPRWOSQOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClF2N3O4/c1-15-3-9-19(11-20(15)26(36)37-2)38-28-32-23-12-21(22(29)13-24(23)33-28)17-6-4-16(5-7-17)18-8-10-25(35)34(14-18)27(30)31/h3-14,27H,1-2H3,(H,32,33).
What are the key properties of methyl 5-[[6-chloro-5-[4-[1-(difluoromethyl)-6-oxo-3-pyridinyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoate?
methyl 5-[[6-chloro-5-[4-[1-(difluoromethyl)-6-oxo-3-pyridinyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoate has a molecular weight of 535.93 g/mol, XLogP of 6.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[6-chloro-5-[4-[1-(difluoromethyl)-6-oxo-3-pyridinyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoate is sourced from PubChem (CID 59267771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).