tert-butyl 2-[4-[[2-ethyl-6-(5-fluoro-1-methylbenzimidazol-2-yl)-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoate

C36H35FN4O2 — CID 67708481

IUPACtert-butyl 2-[4-[[2-ethyl-6-(5-fluoro-1-methylbenzimidazol-2-yl)-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoate
SMILESCCc1nc2c(C)cc(-c3nc4cc(F)ccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C36H35FN4O2/c1-7-32-39-33-22(2)18-25(34-38-29-20-26(37)16-17-30(29)40(34)6)19-31(33)41(32)21-23-12-14-24(15-13-23)27-10-8-9-11-28(27)35(42)43-36(3,4)5/h8-20H,7,21H2,1-6H3
InChIKeyZWQHTTMWRMEXGA-UHFFFAOYSA-N
MW574.70 g/mol
LogP8.27
Rot. Bonds6

About tert-butyl 2-[4-[[2-ethyl-6-(5-fluoro-1-methylbenzimidazol-2-yl)-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoate

tert-butyl 2-[4-[[2-ethyl-6-(5-fluoro-1-methylbenzimidazol-2-yl)-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoate (PubChem CID 67708481) has the molecular formula C36H35FN4O2 and a molecular weight of 574.70 g/mol. Its IUPAC name is tert-butyl 2-[4-[[2-ethyl-6-(5-fluoro-1-methylbenzimidazol-2-yl)-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[2-ethyl-6-(5-fluoro-1-methylbenzimidazol-2-yl)-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoate
PubChem CID67708481
Molecular FormulaC36H35FN4O2
Molecular Weight574.70 g/mol
Exact Mass574.27
IUPAC Nametert-butyl 2-[4-[[2-ethyl-6-(5-fluoro-1-methylbenzimidazol-2-yl)-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoate
SMILESCCc1nc2c(C)cc(-c3nc4cc(F)ccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C36H35FN4O2/c1-7-32-39-33-22(2)18-25(34-38-29-20-26(37)16-17-30(29)40(34)6)19-31(33)41(32)21-23-12-14-24(15-13-23)27-10-8-9-11-28(27)35(42)43-36(3,4)5/h8-20H,7,21H2,1-6H3
InChIKeyZWQHTTMWRMEXGA-UHFFFAOYSA-N
XLogP8.27
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.70
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[2-ethyl-6-(5-fluoro-1-methylbenzimidazol-2-yl)-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoate?
The IUPAC name of tert-butyl 2-[4-[[2-ethyl-6-(5-fluoro-1-methylbenzimidazol-2-yl)-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoate (CID 67708481) is tert-butyl 2-[4-[[2-ethyl-6-(5-fluoro-1-methylbenzimidazol-2-yl)-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoate.
What is the SMILES notation for tert-butyl 2-[4-[[2-ethyl-6-(5-fluoro-1-methylbenzimidazol-2-yl)-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoate?
The canonical SMILES for tert-butyl 2-[4-[[2-ethyl-6-(5-fluoro-1-methylbenzimidazol-2-yl)-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoate is CCc1nc2c(C)cc(-c3nc4cc(F)ccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-[4-[[2-ethyl-6-(5-fluoro-1-methylbenzimidazol-2-yl)-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoate?
The InChIKey is ZWQHTTMWRMEXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35FN4O2/c1-7-32-39-33-22(2)18-25(34-38-29-20-26(37)16-17-30(29)40(34)6)19-31(33)41(32)21-23-12-14-24(15-13-23)27-10-8-9-11-28(27)35(42)43-36(3,4)5/h8-20H,7,21H2,1-6H3.
What are the key properties of tert-butyl 2-[4-[[2-ethyl-6-(5-fluoro-1-methylbenzimidazol-2-yl)-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoate?
tert-butyl 2-[4-[[2-ethyl-6-(5-fluoro-1-methylbenzimidazol-2-yl)-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoate has a molecular weight of 574.70 g/mol, XLogP of 8.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[2-ethyl-6-(5-fluoro-1-methylbenzimidazol-2-yl)-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoate is sourced from PubChem (CID 67708481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).