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

C37H37FN4O2 — CID 67708509

IUPACtert-butyl 2-[4-[[6-(6-fluoro-1-methylbenzimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
SMILESCCCc1nc2c(C)cc(-c3nc4ccc(F)cc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C37H37FN4O2/c1-7-10-33-40-34-23(2)19-26(35-39-30-18-17-27(38)21-31(30)41(35)6)20-32(34)42(33)22-24-13-15-25(16-14-24)28-11-8-9-12-29(28)36(43)44-37(3,4)5/h8-9,11-21H,7,10,22H2,1-6H3
InChIKeyBVQOCIKCBXHRCW-UHFFFAOYSA-N
MW588.73 g/mol
LogP8.66
Rot. Bonds7

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

tert-butyl 2-[4-[[6-(6-fluoro-1-methylbenzimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate (PubChem CID 67708509) has the molecular formula C37H37FN4O2 and a molecular weight of 588.73 g/mol. Its IUPAC name is tert-butyl 2-[4-[[6-(6-fluoro-1-methylbenzimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[6-(6-fluoro-1-methylbenzimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
PubChem CID67708509
Molecular FormulaC37H37FN4O2
Molecular Weight588.73 g/mol
Exact Mass588.29
IUPAC Nametert-butyl 2-[4-[[6-(6-fluoro-1-methylbenzimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
SMILESCCCc1nc2c(C)cc(-c3nc4ccc(F)cc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C37H37FN4O2/c1-7-10-33-40-34-23(2)19-26(35-39-30-18-17-27(38)21-31(30)41(35)6)20-32(34)42(33)22-24-13-15-25(16-14-24)28-11-8-9-12-29(28)36(43)44-37(3,4)5/h8-9,11-21H,7,10,22H2,1-6H3
InChIKeyBVQOCIKCBXHRCW-UHFFFAOYSA-N
XLogP8.66
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.73
LogP ≤ 58.66
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-[[6-(6-fluoro-1-methylbenzimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate?
The IUPAC name of tert-butyl 2-[4-[[6-(6-fluoro-1-methylbenzimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate (CID 67708509) is tert-butyl 2-[4-[[6-(6-fluoro-1-methylbenzimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate.
What is the SMILES notation for tert-butyl 2-[4-[[6-(6-fluoro-1-methylbenzimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate?
The canonical SMILES for tert-butyl 2-[4-[[6-(6-fluoro-1-methylbenzimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate is CCCc1nc2c(C)cc(-c3nc4ccc(F)cc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-[4-[[6-(6-fluoro-1-methylbenzimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate?
The InChIKey is BVQOCIKCBXHRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37FN4O2/c1-7-10-33-40-34-23(2)19-26(35-39-30-18-17-27(38)21-31(30)41(35)6)20-32(34)42(33)22-24-13-15-25(16-14-24)28-11-8-9-12-29(28)36(43)44-37(3,4)5/h8-9,11-21H,7,10,22H2,1-6H3.
What are the key properties of tert-butyl 2-[4-[[6-(6-fluoro-1-methylbenzimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate?
tert-butyl 2-[4-[[6-(6-fluoro-1-methylbenzimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate has a molecular weight of 588.73 g/mol, XLogP of 8.66, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[6-(6-fluoro-1-methylbenzimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate is sourced from PubChem (CID 67708509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).