[4-[[4-ethoxy-3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenyl]methanol

C26H23F6N3O3 — CID 89320956

IUPAC[4-[[4-ethoxy-3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenyl]methanol
SMILESCCOc1cc(C(F)(F)F)cc2c1n(C)/c(=N\c1ccc(OC(F)(F)F)cc1)n2Cc1ccc(CO)cc1
InChIInChI=1S/C26H23F6N3O3/c1-3-37-22-13-18(25(27,28)29)12-21-23(22)34(2)24(35(21)14-16-4-6-17(15-36)7-5-16)33-19-8-10-20(11-9-19)38-26(30,31)32/h4-13,36H,3,14-15H2,1-2H3/b33-24+
InChIKeyKIFJPTYLEIIEHP-IWBSIUBASA-N
MW539.48 g/mol
LogP6.07
Rot. Bonds7

About [4-[[4-ethoxy-3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenyl]methanol

[4-[[4-ethoxy-3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenyl]methanol (PubChem CID 89320956) has the molecular formula C26H23F6N3O3 and a molecular weight of 539.48 g/mol. Its IUPAC name is [4-[[4-ethoxy-3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenyl]methanol.

Molecular Properties

Compound Name[4-[[4-ethoxy-3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenyl]methanol
PubChem CID89320956
Molecular FormulaC26H23F6N3O3
Molecular Weight539.48 g/mol
Exact Mass539.16
IUPAC Name[4-[[4-ethoxy-3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenyl]methanol
SMILESCCOc1cc(C(F)(F)F)cc2c1n(C)/c(=N\c1ccc(OC(F)(F)F)cc1)n2Cc1ccc(CO)cc1
InChIInChI=1S/C26H23F6N3O3/c1-3-37-22-13-18(25(27,28)29)12-21-23(22)34(2)24(35(21)14-16-4-6-17(15-36)7-5-16)33-19-8-10-20(11-9-19)38-26(30,31)32/h4-13,36H,3,14-15H2,1-2H3/b33-24+
InChIKeyKIFJPTYLEIIEHP-IWBSIUBASA-N
XLogP6.07
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.48
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-ethoxy-3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenyl]methanol?
The IUPAC name of [4-[[4-ethoxy-3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenyl]methanol (CID 89320956) is [4-[[4-ethoxy-3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenyl]methanol.
What is the SMILES notation for [4-[[4-ethoxy-3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenyl]methanol?
The canonical SMILES for [4-[[4-ethoxy-3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenyl]methanol is CCOc1cc(C(F)(F)F)cc2c1n(C)/c(=N\c1ccc(OC(F)(F)F)cc1)n2Cc1ccc(CO)cc1.
What is the InChIKey of [4-[[4-ethoxy-3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenyl]methanol?
The InChIKey is KIFJPTYLEIIEHP-IWBSIUBASA-N. The full InChI is InChI=1S/C26H23F6N3O3/c1-3-37-22-13-18(25(27,28)29)12-21-23(22)34(2)24(35(21)14-16-4-6-17(15-36)7-5-16)33-19-8-10-20(11-9-19)38-26(30,31)32/h4-13,36H,3,14-15H2,1-2H3/b33-24+.
What are the key properties of [4-[[4-ethoxy-3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenyl]methanol?
[4-[[4-ethoxy-3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenyl]methanol has a molecular weight of 539.48 g/mol, XLogP of 6.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-ethoxy-3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenyl]methanol is sourced from PubChem (CID 89320956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).