methyl 4-[[2-[3-bromo-4-(trifluoromethoxy)phenyl]imino-5,6-dichloro-3-methylbenzimidazol-1-yl]methyl]benzoate

C24H17BrCl2F3N3O3 — CID 87825175

IUPACmethyl 4-[[2-[3-bromo-4-(trifluoromethoxy)phenyl]imino-5,6-dichloro-3-methylbenzimidazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2/c(=N/c3ccc(OC(F)(F)F)c(Br)c3)n(C)c3cc(Cl)c(Cl)cc32)cc1
InChIInChI=1S/C24H17BrCl2F3N3O3/c1-32-19-10-17(26)18(27)11-20(19)33(12-13-3-5-14(6-4-13)22(34)35-2)23(32)31-15-7-8-21(16(25)9-15)36-24(28,29)30/h3-11H,12H2,1-2H3/b31-23+
InChIKeyZYBOULIOFWKGGV-UQRQXUALSA-N
MW603.22 g/mol
LogP7.01
Rot. Bonds5

About methyl 4-[[2-[3-bromo-4-(trifluoromethoxy)phenyl]imino-5,6-dichloro-3-methylbenzimidazol-1-yl]methyl]benzoate

methyl 4-[[2-[3-bromo-4-(trifluoromethoxy)phenyl]imino-5,6-dichloro-3-methylbenzimidazol-1-yl]methyl]benzoate (PubChem CID 87825175) has the molecular formula C24H17BrCl2F3N3O3 and a molecular weight of 603.22 g/mol. Its IUPAC name is methyl 4-[[2-[3-bromo-4-(trifluoromethoxy)phenyl]imino-5,6-dichloro-3-methylbenzimidazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[3-bromo-4-(trifluoromethoxy)phenyl]imino-5,6-dichloro-3-methylbenzimidazol-1-yl]methyl]benzoate
PubChem CID87825175
Molecular FormulaC24H17BrCl2F3N3O3
Molecular Weight603.22 g/mol
Exact Mass600.98
IUPAC Namemethyl 4-[[2-[3-bromo-4-(trifluoromethoxy)phenyl]imino-5,6-dichloro-3-methylbenzimidazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2/c(=N/c3ccc(OC(F)(F)F)c(Br)c3)n(C)c3cc(Cl)c(Cl)cc32)cc1
InChIInChI=1S/C24H17BrCl2F3N3O3/c1-32-19-10-17(26)18(27)11-20(19)33(12-13-3-5-14(6-4-13)22(34)35-2)23(32)31-15-7-8-21(16(25)9-15)36-24(28,29)30/h3-11H,12H2,1-2H3/b31-23+
InChIKeyZYBOULIOFWKGGV-UQRQXUALSA-N
XLogP7.01
TPSA57.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.22
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[2-[3-bromo-4-(trifluoromethoxy)phenyl]imino-5,6-dichloro-3-methylbenzimidazol-1-yl]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[[5,6-dichloro-2-(4-methoxyphenyl)imino-3-methylbenzimidazol-1-yl]methyl]benzoate
CID 69418089
4-[[5,6-dichloro-2-(3,4-dichlorophenyl)imino-3-methylbenzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 11168984
N-[(Z)-N-aminocarbamohydrazonoyl]-4-[[4-bromo-3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-6-(trifluoromethyl)benzimidazol-1-yl]methyl]benzamide
CID 143077365
methyl 2-[3-bromo-4-(trifluoromethoxy)phenyl]-2,2-difluoroacetate
CID 75488066
[4-[[4-ethoxy-3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenyl]methanol
CID 89320956
3-[[4-[[2-(4-chlorophenyl)imino-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]benzoyl]amino]propanoic acid
CID 11191800
3-bromo-4-[3-bromo-4-(trifluoromethoxy)phenyl]butan-2-one
CID 107336752
methyl 3-bromo-4-[(4-methoxyphenyl)methoxy]benzoate
CID 171484206
N'-[3-bromo-4-(trifluoromethoxy)phenyl]butanimidamide
CID 107336773
methyl 4-[2-[3-chloro-6-oxo-2-[(E)-2-[3-(trifluoromethoxy)phenyl]ethenyl]-1-pyridinyl]ethyl]benzoate
CID 59405973
methyl 4-ethyl-3-(trifluoromethoxy)benzoate
CID 59382476
methyl 3-bromo-4-phenylmethoxybenzoate
CID 23111814

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[3-bromo-4-(trifluoromethoxy)phenyl]imino-5,6-dichloro-3-methylbenzimidazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[2-[3-bromo-4-(trifluoromethoxy)phenyl]imino-5,6-dichloro-3-methylbenzimidazol-1-yl]methyl]benzoate (CID 87825175) is methyl 4-[[2-[3-bromo-4-(trifluoromethoxy)phenyl]imino-5,6-dichloro-3-methylbenzimidazol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-[3-bromo-4-(trifluoromethoxy)phenyl]imino-5,6-dichloro-3-methylbenzimidazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-[3-bromo-4-(trifluoromethoxy)phenyl]imino-5,6-dichloro-3-methylbenzimidazol-1-yl]methyl]benzoate is COC(=O)c1ccc(Cn2/c(=N/c3ccc(OC(F)(F)F)c(Br)c3)n(C)c3cc(Cl)c(Cl)cc32)cc1.
What is the InChIKey of methyl 4-[[2-[3-bromo-4-(trifluoromethoxy)phenyl]imino-5,6-dichloro-3-methylbenzimidazol-1-yl]methyl]benzoate?
The InChIKey is ZYBOULIOFWKGGV-UQRQXUALSA-N. The full InChI is InChI=1S/C24H17BrCl2F3N3O3/c1-32-19-10-17(26)18(27)11-20(19)33(12-13-3-5-14(6-4-13)22(34)35-2)23(32)31-15-7-8-21(16(25)9-15)36-24(28,29)30/h3-11H,12H2,1-2H3/b31-23+.
What are the key properties of methyl 4-[[2-[3-bromo-4-(trifluoromethoxy)phenyl]imino-5,6-dichloro-3-methylbenzimidazol-1-yl]methyl]benzoate?
methyl 4-[[2-[3-bromo-4-(trifluoromethoxy)phenyl]imino-5,6-dichloro-3-methylbenzimidazol-1-yl]methyl]benzoate has a molecular weight of 603.22 g/mol, XLogP of 7.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[3-bromo-4-(trifluoromethoxy)phenyl]imino-5,6-dichloro-3-methylbenzimidazol-1-yl]methyl]benzoate is sourced from PubChem (CID 87825175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).