5-O-butyl 1-O-[4-(4,5-diphenyl-1H-imidazol-2-yl)phenyl] 2-ethyl-2-methyl-4-(2-phenylpropyl)pentanedioate

C42H46N2O4 — CID 59623032

IUPAC5-O-butyl 1-O-[4-(4,5-diphenyl-1H-imidazol-2-yl)phenyl] 2-ethyl-2-methyl-4-(2-phenylpropyl)pentanedioate
SMILESCCCCOC(=O)C(CC(C)c1ccccc1)CC(C)(CC)C(=O)Oc1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1
InChIInChI=1S/C42H46N2O4/c1-5-7-27-47-40(45)35(28-30(3)31-17-11-8-12-18-31)29-42(4,6-2)41(46)48-36-25-23-34(24-26-36)39-43-37(32-19-13-9-14-20-32)38(44-39)33-21-15-10-16-22-33/h8-26,30,35H,5-7,27-29H2,1-4H3,(H,43,44)
InChIKeyIVCXTMXUUZGAAL-UHFFFAOYSA-N
MW642.84 g/mol
LogP10.28
Rot. Bonds15

About 5-O-butyl 1-O-[4-(4,5-diphenyl-1H-imidazol-2-yl)phenyl] 2-ethyl-2-methyl-4-(2-phenylpropyl)pentanedioate

5-O-butyl 1-O-[4-(4,5-diphenyl-1H-imidazol-2-yl)phenyl] 2-ethyl-2-methyl-4-(2-phenylpropyl)pentanedioate (PubChem CID 59623032) has the molecular formula C42H46N2O4 and a molecular weight of 642.84 g/mol. Its IUPAC name is 5-O-butyl 1-O-[4-(4,5-diphenyl-1H-imidazol-2-yl)phenyl] 2-ethyl-2-methyl-4-(2-phenylpropyl)pentanedioate.

Molecular Properties

Compound Name5-O-butyl 1-O-[4-(4,5-diphenyl-1H-imidazol-2-yl)phenyl] 2-ethyl-2-methyl-4-(2-phenylpropyl)pentanedioate
PubChem CID59623032
Molecular FormulaC42H46N2O4
Molecular Weight642.84 g/mol
Exact Mass642.35
IUPAC Name5-O-butyl 1-O-[4-(4,5-diphenyl-1H-imidazol-2-yl)phenyl] 2-ethyl-2-methyl-4-(2-phenylpropyl)pentanedioate
SMILESCCCCOC(=O)C(CC(C)c1ccccc1)CC(C)(CC)C(=O)Oc1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1
InChIInChI=1S/C42H46N2O4/c1-5-7-27-47-40(45)35(28-30(3)31-17-11-8-12-18-31)29-42(4,6-2)41(46)48-36-25-23-34(24-26-36)39-43-37(32-19-13-9-14-20-32)38(44-39)33-21-15-10-16-22-33/h8-26,30,35H,5-7,27-29H2,1-4H3,(H,43,44)
InChIKeyIVCXTMXUUZGAAL-UHFFFAOYSA-N
XLogP10.28
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.84
LogP ≤ 510.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_A(19)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

butyl 4-[[4-(4,5-diphenyl-1H-imidazol-2-yl)phenyl]carbamoyl]-4-methyl-2-(2-phenylpropyl)hexanoate
CID 59623030
[4-(4,5-diphenyl-1H-imidazol-2-yl)phenyl] dodecanoate
CID 86166353
2-(4-octoxyphenyl)-4,5-diphenyl-1H-imidazole
CID 4148530
sodium 4-[4,6-bis(butoxycarbonyl)-6-methyloctan-2-yl]benzenesulfonate
CID 58819383
4-(4-methoxyphenyl)-2-[4-[4-(4-methoxyphenyl)-5-phenyl-1H-imidazol-2-yl]phenyl]-5-phenyl-1H-imidazole
CID 136591177
1-O-heptyl 3-O-(4-phenylphenyl) 2,2-diethylpropanedioate
CID 91708492
octyl 2-(4,5-diphenyl-1H-imidazol-2-yl)acetate
CID 54186770
4-phenyl-2,5-bis(4-phenylphenyl)-1H-imidazole
CID 134113623
5-[4-[4-(2,4-diphenyl-1H-imidazol-5-yl)phenyl]phenyl]-2,4-diphenyl-1H-imidazole
CID 3106607
butyl (2R)-3,3-dimethyl-2-phenylbutanoate
CID 66805431
butyl 2-ethyl-4-(4-hydroxyphenyl)pentanoate;methane
CID 159769667
4-[4-[4-[4-[2-(4-carboxyphenyl)-5-phenyl-1H-imidazol-4-yl]benzoyl]phenyl]-5-phenyl-1H-imidazol-2-yl]benzoic acid
CID 135533952

Frequently Asked Questions

What is the IUPAC name of 5-O-butyl 1-O-[4-(4,5-diphenyl-1H-imidazol-2-yl)phenyl] 2-ethyl-2-methyl-4-(2-phenylpropyl)pentanedioate?
The IUPAC name of 5-O-butyl 1-O-[4-(4,5-diphenyl-1H-imidazol-2-yl)phenyl] 2-ethyl-2-methyl-4-(2-phenylpropyl)pentanedioate (CID 59623032) is 5-O-butyl 1-O-[4-(4,5-diphenyl-1H-imidazol-2-yl)phenyl] 2-ethyl-2-methyl-4-(2-phenylpropyl)pentanedioate.
What is the SMILES notation for 5-O-butyl 1-O-[4-(4,5-diphenyl-1H-imidazol-2-yl)phenyl] 2-ethyl-2-methyl-4-(2-phenylpropyl)pentanedioate?
The canonical SMILES for 5-O-butyl 1-O-[4-(4,5-diphenyl-1H-imidazol-2-yl)phenyl] 2-ethyl-2-methyl-4-(2-phenylpropyl)pentanedioate is CCCCOC(=O)C(CC(C)c1ccccc1)CC(C)(CC)C(=O)Oc1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1.
What is the InChIKey of 5-O-butyl 1-O-[4-(4,5-diphenyl-1H-imidazol-2-yl)phenyl] 2-ethyl-2-methyl-4-(2-phenylpropyl)pentanedioate?
The InChIKey is IVCXTMXUUZGAAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46N2O4/c1-5-7-27-47-40(45)35(28-30(3)31-17-11-8-12-18-31)29-42(4,6-2)41(46)48-36-25-23-34(24-26-36)39-43-37(32-19-13-9-14-20-32)38(44-39)33-21-15-10-16-22-33/h8-26,30,35H,5-7,27-29H2,1-4H3,(H,43,44).
What are the key properties of 5-O-butyl 1-O-[4-(4,5-diphenyl-1H-imidazol-2-yl)phenyl] 2-ethyl-2-methyl-4-(2-phenylpropyl)pentanedioate?
5-O-butyl 1-O-[4-(4,5-diphenyl-1H-imidazol-2-yl)phenyl] 2-ethyl-2-methyl-4-(2-phenylpropyl)pentanedioate has a molecular weight of 642.84 g/mol, XLogP of 10.28, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-butyl 1-O-[4-(4,5-diphenyl-1H-imidazol-2-yl)phenyl] 2-ethyl-2-methyl-4-(2-phenylpropyl)pentanedioate is sourced from PubChem (CID 59623032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).