4-[[4-tert-butyl-2-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-propoxyphenyl)methyl]-2-propoxyphenyl]methyl]-6-[(E,2E)-4,5,5-trimethyl-2-(1-propoxyethylidene)hex-3-enyl]phenoxy]methyl]-1-methylimidazole

C59H88N2O4 — CID 118328512

IUPAC4-[[4-tert-butyl-2-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-propoxyphenyl)methyl]-2-propoxyphenyl]methyl]-6-[(E,2E)-4,5,5-trimethyl-2-(1-propoxyethylidene)hex-3-enyl]phenoxy]methyl]-1-methylimidazole
SMILESCCCO/C(C)=C(/C=C(\C)C(C)(C)C)Cc1cc(C(C)(C)C)cc(Cc2cc(C(C)(C)C)cc(Cc3cc(C(C)(C)C)cc(CC)c3OCCC)c2OCCC)c1OCc1cn(C)cn1
InChIInChI=1S/C59H88N2O4/c1-20-24-62-41(6)43(27-40(5)56(7,8)9)28-44-32-50(58(13,14)15)36-48(55(44)65-38-52-37-61(19)39-60-52)30-47-35-51(59(16,17)18)34-46(54(47)64-26-22-3)29-45-33-49(57(10,11)12)31-42(23-4)53(45)63-25-21-2/h27,31-37,39H,20-26,28-30,38H2,1-19H3/b40-27+,43-41-
InChIKeyRPWLXPFHPMCZON-QWOLDSGOSA-N
MW889.36 g/mol
LogP15.45
Rot. Bonds20

About 4-[[4-tert-butyl-2-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-propoxyphenyl)methyl]-2-propoxyphenyl]methyl]-6-[(E,2E)-4,5,5-trimethyl-2-(1-propoxyethylidene)hex-3-enyl]phenoxy]methyl]-1-methylimidazole

4-[[4-tert-butyl-2-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-propoxyphenyl)methyl]-2-propoxyphenyl]methyl]-6-[(E,2E)-4,5,5-trimethyl-2-(1-propoxyethylidene)hex-3-enyl]phenoxy]methyl]-1-methylimidazole (PubChem CID 118328512) has the molecular formula C59H88N2O4 and a molecular weight of 889.36 g/mol. Its IUPAC name is 4-[[4-tert-butyl-2-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-propoxyphenyl)methyl]-2-propoxyphenyl]methyl]-6-[(E,2E)-4,5,5-trimethyl-2-(1-propoxyethylidene)hex-3-enyl]phenoxy]methyl]-1-methylimidazole.

Molecular Properties

Compound Name4-[[4-tert-butyl-2-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-propoxyphenyl)methyl]-2-propoxyphenyl]methyl]-6-[(E,2E)-4,5,5-trimethyl-2-(1-propoxyethylidene)hex-3-enyl]phenoxy]methyl]-1-methylimidazole
PubChem CID118328512
Molecular FormulaC59H88N2O4
Molecular Weight889.36 g/mol
Exact Mass888.67
IUPAC Name4-[[4-tert-butyl-2-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-propoxyphenyl)methyl]-2-propoxyphenyl]methyl]-6-[(E,2E)-4,5,5-trimethyl-2-(1-propoxyethylidene)hex-3-enyl]phenoxy]methyl]-1-methylimidazole
SMILESCCCO/C(C)=C(/C=C(\C)C(C)(C)C)Cc1cc(C(C)(C)C)cc(Cc2cc(C(C)(C)C)cc(Cc3cc(C(C)(C)C)cc(CC)c3OCCC)c2OCCC)c1OCc1cn(C)cn1
InChIInChI=1S/C59H88N2O4/c1-20-24-62-41(6)43(27-40(5)56(7,8)9)28-44-32-50(58(13,14)15)36-48(55(44)65-38-52-37-61(19)39-60-52)30-47-35-51(59(16,17)18)34-46(54(47)64-26-22-3)29-45-33-49(57(10,11)12)31-42(23-4)53(45)63-25-21-2/h27,31-37,39H,20-26,28-30,38H2,1-19H3/b40-27+,43-41-
InChIKeyRPWLXPFHPMCZON-QWOLDSGOSA-N
XLogP15.45
TPSA54.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.36
LogP ≤ 515.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 4-[[4-tert-butyl-2-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-propoxyphenyl)methyl]-2-propoxyphenyl]methyl]-6-[(E,2E)-4,5,5-trimethyl-2-(1-propoxyethylidene)hex-3-enyl]phenoxy]methyl]-1-methylimidazole with MolForge

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Related Compounds

4-{[(4-cyanophenyl)(1-methyl-1H-imidazol-5-yl)methoxy]methyl}-3-(4-methoxyphenyl)benzonitrile
CID 11247532
4-{[(4-cyanophenyl)(1-methyl-1H-imidazol-5-yl)methoxy]methyl}-3-(4-ethoxyphenyl)benzonitrile
CID 11362876
2''''-Methyl-5-[(3-methyl-3H-imidazol-4-yl)-(4-trifluoromethoxy-benzyloxy)-methyl]-biphenyl-2-carbonitrile
CID 44391694
4-[(4-Methoxyphenyl)methoxy-(3-methylimidazol-4-yl)methyl]-2-(2-methylphenyl)benzonitrile
CID 44391749
6-(((1-(4-cyanobenzyl)-1H-imidazol-5-yl)methoxy)methyl)-4''-ethoxybiphenyl-3-carbonitrile
CID 44394968
8-(2-Methoxy-5-methylphenyl)-6-methyl-2-(phenoxymethyl)imidazo[1,2-c]pyrimidin-5-one
CID 134809800
1-[2-(4-Tert-butyl-2-methylphenoxy)ethyl]imidazole
CID 803758
4-[2-(4-Cyanophenyl)-2-fluoro-2-(3-methylimidazol-4-yl)ethoxy]-3-(3-methoxyphenyl)benzonitrile
CID 10182517
1-[6-benzyloxy-4'-fluoro[1,1'-biphenyl]-3-yl]-2-methyl-1-(1-trityl-1H-imidazol-4-yl)-1-propanol
CID 18668597
4-[(3-Methylimidazol-4-yl)-[[4-(trifluoromethoxy)phenyl]methoxy]methyl]-2-(2-methylphenyl)benzonitrile;hydrochloride
CID 70132935
(E)-1-[4-[(1-methylimidazol-4-yl)methoxy]phenyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine
CID 118248854
5-[(2-Tert-butyl-3-fluorophenoxy)methyl]-1-methyl-2-nitroimidazole
CID 122606363

Frequently Asked Questions

What is the IUPAC name of 4-[[4-tert-butyl-2-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-propoxyphenyl)methyl]-2-propoxyphenyl]methyl]-6-[(E,2E)-4,5,5-trimethyl-2-(1-propoxyethylidene)hex-3-enyl]phenoxy]methyl]-1-methylimidazole?
The IUPAC name of 4-[[4-tert-butyl-2-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-propoxyphenyl)methyl]-2-propoxyphenyl]methyl]-6-[(E,2E)-4,5,5-trimethyl-2-(1-propoxyethylidene)hex-3-enyl]phenoxy]methyl]-1-methylimidazole (CID 118328512) is 4-[[4-tert-butyl-2-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-propoxyphenyl)methyl]-2-propoxyphenyl]methyl]-6-[(E,2E)-4,5,5-trimethyl-2-(1-propoxyethylidene)hex-3-enyl]phenoxy]methyl]-1-methylimidazole.
What is the SMILES notation for 4-[[4-tert-butyl-2-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-propoxyphenyl)methyl]-2-propoxyphenyl]methyl]-6-[(E,2E)-4,5,5-trimethyl-2-(1-propoxyethylidene)hex-3-enyl]phenoxy]methyl]-1-methylimidazole?
The canonical SMILES for 4-[[4-tert-butyl-2-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-propoxyphenyl)methyl]-2-propoxyphenyl]methyl]-6-[(E,2E)-4,5,5-trimethyl-2-(1-propoxyethylidene)hex-3-enyl]phenoxy]methyl]-1-methylimidazole is CCCO/C(C)=C(/C=C(\C)C(C)(C)C)Cc1cc(C(C)(C)C)cc(Cc2cc(C(C)(C)C)cc(Cc3cc(C(C)(C)C)cc(CC)c3OCCC)c2OCCC)c1OCc1cn(C)cn1.
What is the InChIKey of 4-[[4-tert-butyl-2-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-propoxyphenyl)methyl]-2-propoxyphenyl]methyl]-6-[(E,2E)-4,5,5-trimethyl-2-(1-propoxyethylidene)hex-3-enyl]phenoxy]methyl]-1-methylimidazole?
The InChIKey is RPWLXPFHPMCZON-QWOLDSGOSA-N. The full InChI is InChI=1S/C59H88N2O4/c1-20-24-62-41(6)43(27-40(5)56(7,8)9)28-44-32-50(58(13,14)15)36-48(55(44)65-38-52-37-61(19)39-60-52)30-47-35-51(59(16,17)18)34-46(54(47)64-26-22-3)29-45-33-49(57(10,11)12)31-42(23-4)53(45)63-25-21-2/h27,31-37,39H,20-26,28-30,38H2,1-19H3/b40-27+,43-41-.
What are the key properties of 4-[[4-tert-butyl-2-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-propoxyphenyl)methyl]-2-propoxyphenyl]methyl]-6-[(E,2E)-4,5,5-trimethyl-2-(1-propoxyethylidene)hex-3-enyl]phenoxy]methyl]-1-methylimidazole?
4-[[4-tert-butyl-2-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-propoxyphenyl)methyl]-2-propoxyphenyl]methyl]-6-[(E,2E)-4,5,5-trimethyl-2-(1-propoxyethylidene)hex-3-enyl]phenoxy]methyl]-1-methylimidazole has a molecular weight of 889.36 g/mol, XLogP of 15.45, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-tert-butyl-2-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-propoxyphenyl)methyl]-2-propoxyphenyl]methyl]-6-[(E,2E)-4,5,5-trimethyl-2-(1-propoxyethylidene)hex-3-enyl]phenoxy]methyl]-1-methylimidazole is sourced from PubChem (CID 118328512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).