tert-butyl 2-[4-[[6-(1,3-dioxoisoindol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate

C37H35N3O4 — CID 67732890

IUPACtert-butyl 2-[4-[[6-(1,3-dioxoisoindol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
SMILESCCCc1nc2c(C)cc(N3C(=O)c4ccccc4C3=O)cc2n1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C37H35N3O4/c1-6-11-32-38-33-23(2)20-26(40-34(41)28-13-8-9-14-29(28)35(40)42)21-31(33)39(32)22-24-16-18-25(19-17-24)27-12-7-10-15-30(27)36(43)44-37(3,4)5/h7-10,12-21H,6,11,22H2,1-5H3
InChIKeyAFULSNZTBYJGNT-UHFFFAOYSA-N
MW585.70 g/mol
LogP7.77
Rot. Bonds7

About tert-butyl 2-[4-[[6-(1,3-dioxoisoindol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate

tert-butyl 2-[4-[[6-(1,3-dioxoisoindol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate (PubChem CID 67732890) has the molecular formula C37H35N3O4 and a molecular weight of 585.70 g/mol. Its IUPAC name is tert-butyl 2-[4-[[6-(1,3-dioxoisoindol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[6-(1,3-dioxoisoindol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
PubChem CID67732890
Molecular FormulaC37H35N3O4
Molecular Weight585.70 g/mol
Exact Mass585.26
IUPAC Nametert-butyl 2-[4-[[6-(1,3-dioxoisoindol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
SMILESCCCc1nc2c(C)cc(N3C(=O)c4ccccc4C3=O)cc2n1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C37H35N3O4/c1-6-11-32-38-33-23(2)20-26(40-34(41)28-13-8-9-14-29(28)35(40)42)21-31(33)39(32)22-24-16-18-25(19-17-24)27-12-7-10-15-30(27)36(43)44-37(3,4)5/h7-10,12-21H,6,11,22H2,1-5H3
InChIKeyAFULSNZTBYJGNT-UHFFFAOYSA-N
XLogP7.77
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.70
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[4-[[6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
CID 151635163
tert-butyl 2-[4-[[4-methyl-2-propyl-6-[1-(2,2,2-trifluoroethyl)imidazol-4-yl]benzimidazol-1-yl]methyl]phenyl]benzoate
CID 67708427
tert-butyl 2-[4-[[4-methyl-6-(5-methyl-4-propan-2-yl-1H-imidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
CID 67708421
2-[4-[[6-(1,3-dioxoisoindol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzonitrile
CID 54457601
tert-butyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate;2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;molecular iodine
CID 169427877
tert-butyl 2-[4-[[6-(2-oxopiperidin-1-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
CID 15661957
1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-2-propylimidazole-4,5-dicarboxylic acid
CID 70051902
2-[4-[(6-carbonochloridoyl-4-methyl-2-propylbenzimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19964443
tert-butyl 2-[4-[[6-(1,5-dimethylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
CID 21479283
tert-butyl 2-[4-[[2-ethyl-6-[1-(2-methoxyethyl)imidazol-4-yl]-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoate
CID 67708438
tert-butyl 2-[4-[(4-acetamido-2-butylbenzimidazol-1-yl)methyl]phenyl]benzoate
CID 10323602
tert-butyl 2-[4-[[6-[1-(3-amino-3-oxopropyl)imidazol-4-yl]-2-ethyl-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoate
CID 67708415

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[6-(1,3-dioxoisoindol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate?
The IUPAC name of tert-butyl 2-[4-[[6-(1,3-dioxoisoindol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate (CID 67732890) is tert-butyl 2-[4-[[6-(1,3-dioxoisoindol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate.
What is the SMILES notation for tert-butyl 2-[4-[[6-(1,3-dioxoisoindol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate?
The canonical SMILES for tert-butyl 2-[4-[[6-(1,3-dioxoisoindol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate is CCCc1nc2c(C)cc(N3C(=O)c4ccccc4C3=O)cc2n1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-[4-[[6-(1,3-dioxoisoindol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate?
The InChIKey is AFULSNZTBYJGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35N3O4/c1-6-11-32-38-33-23(2)20-26(40-34(41)28-13-8-9-14-29(28)35(40)42)21-31(33)39(32)22-24-16-18-25(19-17-24)27-12-7-10-15-30(27)36(43)44-37(3,4)5/h7-10,12-21H,6,11,22H2,1-5H3.
What are the key properties of tert-butyl 2-[4-[[6-(1,3-dioxoisoindol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate?
tert-butyl 2-[4-[[6-(1,3-dioxoisoindol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate has a molecular weight of 585.70 g/mol, XLogP of 7.77, 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-(1,3-dioxoisoindol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate is sourced from PubChem (CID 67732890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).