tert-butyl [2-[4-[[6-[1-[(4-fluorophenyl)methyl]imidazol-4-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate

C39H39FN4O3 — CID 67757564

IUPACtert-butyl [2-[4-[[6-[1-[(4-fluorophenyl)methyl]imidazol-4-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate
SMILESCCCc1nc2c(C)cc(-c3cn(Cc4ccc(F)cc4)cn3)cc2n1Cc1ccc(-c2ccccc2OC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C39H39FN4O3/c1-6-9-36-42-37-26(2)20-30(33-24-43(25-41-33)22-27-14-18-31(40)19-15-27)21-34(37)44(36)23-28-12-16-29(17-13-28)32-10-7-8-11-35(32)46-38(45)47-39(3,4)5/h7-8,10-21,24-25H,6,9,22-23H2,1-5H3
InChIKeyHGKPRRPDOOYVIW-UHFFFAOYSA-N
MW630.76 g/mol
LogP9.38
Rot. Bonds9

About tert-butyl [2-[4-[[6-[1-[(4-fluorophenyl)methyl]imidazol-4-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate

tert-butyl [2-[4-[[6-[1-[(4-fluorophenyl)methyl]imidazol-4-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate (PubChem CID 67757564) has the molecular formula C39H39FN4O3 and a molecular weight of 630.76 g/mol. Its IUPAC name is tert-butyl [2-[4-[[6-[1-[(4-fluorophenyl)methyl]imidazol-4-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate.

Molecular Properties

Compound Nametert-butyl [2-[4-[[6-[1-[(4-fluorophenyl)methyl]imidazol-4-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate
PubChem CID67757564
Molecular FormulaC39H39FN4O3
Molecular Weight630.76 g/mol
Exact Mass630.30
IUPAC Nametert-butyl [2-[4-[[6-[1-[(4-fluorophenyl)methyl]imidazol-4-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate
SMILESCCCc1nc2c(C)cc(-c3cn(Cc4ccc(F)cc4)cn3)cc2n1Cc1ccc(-c2ccccc2OC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C39H39FN4O3/c1-6-9-36-42-37-26(2)20-30(33-24-43(25-41-33)22-27-14-18-31(40)19-15-27)21-34(37)44(36)23-28-12-16-29(17-13-28)32-10-7-8-11-35(32)46-38(45)47-39(3,4)5/h7-8,10-21,24-25H,6,9,22-23H2,1-5H3
InChIKeyHGKPRRPDOOYVIW-UHFFFAOYSA-N
XLogP9.38
TPSA71.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.76
LogP ≤ 59.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze tert-butyl [2-[4-[[6-[1-[(4-fluorophenyl)methyl]imidazol-4-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl [2-[4-[[6-[1-[(4-fluorophenyl)methyl]imidazol-4-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate?
The IUPAC name of tert-butyl [2-[4-[[6-[1-[(4-fluorophenyl)methyl]imidazol-4-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate (CID 67757564) is tert-butyl [2-[4-[[6-[1-[(4-fluorophenyl)methyl]imidazol-4-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate.
What is the SMILES notation for tert-butyl [2-[4-[[6-[1-[(4-fluorophenyl)methyl]imidazol-4-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate?
The canonical SMILES for tert-butyl [2-[4-[[6-[1-[(4-fluorophenyl)methyl]imidazol-4-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate is CCCc1nc2c(C)cc(-c3cn(Cc4ccc(F)cc4)cn3)cc2n1Cc1ccc(-c2ccccc2OC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl [2-[4-[[6-[1-[(4-fluorophenyl)methyl]imidazol-4-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate?
The InChIKey is HGKPRRPDOOYVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39FN4O3/c1-6-9-36-42-37-26(2)20-30(33-24-43(25-41-33)22-27-14-18-31(40)19-15-27)21-34(37)44(36)23-28-12-16-29(17-13-28)32-10-7-8-11-35(32)46-38(45)47-39(3,4)5/h7-8,10-21,24-25H,6,9,22-23H2,1-5H3.
What are the key properties of tert-butyl [2-[4-[[6-[1-[(4-fluorophenyl)methyl]imidazol-4-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate?
tert-butyl [2-[4-[[6-[1-[(4-fluorophenyl)methyl]imidazol-4-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate has a molecular weight of 630.76 g/mol, XLogP of 9.38, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [2-[4-[[6-[1-[(4-fluorophenyl)methyl]imidazol-4-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate is sourced from PubChem (CID 67757564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).