tert-butyl 2-[4-[3-[3-[(4-tert-butylphenyl)methyl]-4-hydroxy-2-oxo-1H-imidazol-5-yl]propyl]phenoxy]-2-methylpropanoate

C31H42N2O5 — CID 91322661

IUPACtert-butyl 2-[4-[3-[3-[(4-tert-butylphenyl)methyl]-4-hydroxy-2-oxo-1H-imidazol-5-yl]propyl]phenoxy]-2-methylpropanoate
SMILESCC(C)(C)OC(=O)C(C)(C)Oc1ccc(CCCc2[nH]c(=O)n(Cc3ccc(C(C)(C)C)cc3)c2O)cc1
InChIInChI=1S/C31H42N2O5/c1-29(2,3)23-16-12-22(13-17-23)20-33-26(34)25(32-28(33)36)11-9-10-21-14-18-24(19-15-21)37-31(7,8)27(35)38-30(4,5)6/h12-19,34H,9-11,20H2,1-8H3,(H,32,36)
InChIKeyISYBAQMQNCKLJH-UHFFFAOYSA-N
MW522.69 g/mol
LogP5.90
Rot. Bonds9

About tert-butyl 2-[4-[3-[3-[(4-tert-butylphenyl)methyl]-4-hydroxy-2-oxo-1H-imidazol-5-yl]propyl]phenoxy]-2-methylpropanoate

tert-butyl 2-[4-[3-[3-[(4-tert-butylphenyl)methyl]-4-hydroxy-2-oxo-1H-imidazol-5-yl]propyl]phenoxy]-2-methylpropanoate (PubChem CID 91322661) has the molecular formula C31H42N2O5 and a molecular weight of 522.69 g/mol. Its IUPAC name is tert-butyl 2-[4-[3-[3-[(4-tert-butylphenyl)methyl]-4-hydroxy-2-oxo-1H-imidazol-5-yl]propyl]phenoxy]-2-methylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-[4-[3-[3-[(4-tert-butylphenyl)methyl]-4-hydroxy-2-oxo-1H-imidazol-5-yl]propyl]phenoxy]-2-methylpropanoate
PubChem CID91322661
Molecular FormulaC31H42N2O5
Molecular Weight522.69 g/mol
Exact Mass522.31
IUPAC Nametert-butyl 2-[4-[3-[3-[(4-tert-butylphenyl)methyl]-4-hydroxy-2-oxo-1H-imidazol-5-yl]propyl]phenoxy]-2-methylpropanoate
SMILESCC(C)(C)OC(=O)C(C)(C)Oc1ccc(CCCc2[nH]c(=O)n(Cc3ccc(C(C)(C)C)cc3)c2O)cc1
InChIInChI=1S/C31H42N2O5/c1-29(2,3)23-16-12-22(13-17-23)20-33-26(34)25(32-28(33)36)11-9-10-21-14-18-24(19-15-21)37-31(7,8)27(35)38-30(4,5)6/h12-19,34H,9-11,20H2,1-8H3,(H,32,36)
InChIKeyISYBAQMQNCKLJH-UHFFFAOYSA-N
XLogP5.90
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.69
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[3-[3-[(4-tert-butylphenyl)methyl]-4-hydroxy-2-oxo-1H-imidazol-5-yl]propyl]phenoxy]-2-methylpropanoate?
The IUPAC name of tert-butyl 2-[4-[3-[3-[(4-tert-butylphenyl)methyl]-4-hydroxy-2-oxo-1H-imidazol-5-yl]propyl]phenoxy]-2-methylpropanoate (CID 91322661) is tert-butyl 2-[4-[3-[3-[(4-tert-butylphenyl)methyl]-4-hydroxy-2-oxo-1H-imidazol-5-yl]propyl]phenoxy]-2-methylpropanoate.
What is the SMILES notation for tert-butyl 2-[4-[3-[3-[(4-tert-butylphenyl)methyl]-4-hydroxy-2-oxo-1H-imidazol-5-yl]propyl]phenoxy]-2-methylpropanoate?
The canonical SMILES for tert-butyl 2-[4-[3-[3-[(4-tert-butylphenyl)methyl]-4-hydroxy-2-oxo-1H-imidazol-5-yl]propyl]phenoxy]-2-methylpropanoate is CC(C)(C)OC(=O)C(C)(C)Oc1ccc(CCCc2[nH]c(=O)n(Cc3ccc(C(C)(C)C)cc3)c2O)cc1.
What is the InChIKey of tert-butyl 2-[4-[3-[3-[(4-tert-butylphenyl)methyl]-4-hydroxy-2-oxo-1H-imidazol-5-yl]propyl]phenoxy]-2-methylpropanoate?
The InChIKey is ISYBAQMQNCKLJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N2O5/c1-29(2,3)23-16-12-22(13-17-23)20-33-26(34)25(32-28(33)36)11-9-10-21-14-18-24(19-15-21)37-31(7,8)27(35)38-30(4,5)6/h12-19,34H,9-11,20H2,1-8H3,(H,32,36).
What are the key properties of tert-butyl 2-[4-[3-[3-[(4-tert-butylphenyl)methyl]-4-hydroxy-2-oxo-1H-imidazol-5-yl]propyl]phenoxy]-2-methylpropanoate?
tert-butyl 2-[4-[3-[3-[(4-tert-butylphenyl)methyl]-4-hydroxy-2-oxo-1H-imidazol-5-yl]propyl]phenoxy]-2-methylpropanoate has a molecular weight of 522.69 g/mol, XLogP of 5.90, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[3-[3-[(4-tert-butylphenyl)methyl]-4-hydroxy-2-oxo-1H-imidazol-5-yl]propyl]phenoxy]-2-methylpropanoate is sourced from PubChem (CID 91322661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).