[4-(4,5-diphenyl-1H-imidazol-2-yl)phenyl] dodecanoate

C33H38N2O2 — CID 86166353

IUPAC[4-(4,5-diphenyl-1H-imidazol-2-yl)phenyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)Oc1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1
InChIInChI=1S/C33H38N2O2/c1-2-3-4-5-6-7-8-9-16-21-30(36)37-29-24-22-28(23-25-29)33-34-31(26-17-12-10-13-18-26)32(35-33)27-19-14-11-15-20-27/h10-15,17-20,22-25H,2-9,16,21H2,1H3,(H,34,35)
InChIKeyCKPKJUGBNSIXDC-UHFFFAOYSA-N
MW494.68 g/mol
LogP9.24
Rot. Bonds14

About [4-(4,5-diphenyl-1H-imidazol-2-yl)phenyl] dodecanoate

[4-(4,5-diphenyl-1H-imidazol-2-yl)phenyl] dodecanoate (PubChem CID 86166353) has the molecular formula C33H38N2O2 and a molecular weight of 494.68 g/mol. Its IUPAC name is [4-(4,5-diphenyl-1H-imidazol-2-yl)phenyl] dodecanoate.

Molecular Properties

Compound Name[4-(4,5-diphenyl-1H-imidazol-2-yl)phenyl] dodecanoate
PubChem CID86166353
Molecular FormulaC33H38N2O2
Molecular Weight494.68 g/mol
Exact Mass494.29
IUPAC Name[4-(4,5-diphenyl-1H-imidazol-2-yl)phenyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)Oc1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1
InChIInChI=1S/C33H38N2O2/c1-2-3-4-5-6-7-8-9-16-21-30(36)37-29-24-22-28(23-25-29)33-34-31(26-17-12-10-13-18-26)32(35-33)27-19-14-11-15-20-27/h10-15,17-20,22-25H,2-9,16,21H2,1H3,(H,34,35)
InChIKeyCKPKJUGBNSIXDC-UHFFFAOYSA-N
XLogP9.24
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.68
LogP ≤ 59.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

phenyl hexapentacontanoate
CID 139682998
phenyl hexacosanoate
CID 23321598
phenyl tridecanoate
CID 54389784
[4-(4-octanoyloxyphenyl)phenyl] octanoate
CID 100963923
[4-(4-heptanoyloxyphenyl)phenyl] heptanoate
CID 100963922
phenyl dopentacontanoate
CID 139682818
phenyl triacontanoate
CID 54018873
4-(4-methoxyphenyl)-2-[4-[4-(4-methoxyphenyl)-5-phenyl-1H-imidazol-2-yl]phenyl]-5-phenyl-1H-imidazole
CID 136591177
1-O-heptyl 10-O-(4-phenylphenyl) decanedioate
CID 91725709
1-O-hexyl 6-O-(4-phenylphenyl) hexanedioate
CID 91725672
1-O-octyl 6-O-(4-phenylphenyl) hexanedioate
CID 91725674
mercury;phenyl octadecanoate
CID 158061503

Frequently Asked Questions

What is the IUPAC name of [4-(4,5-diphenyl-1H-imidazol-2-yl)phenyl] dodecanoate?
The IUPAC name of [4-(4,5-diphenyl-1H-imidazol-2-yl)phenyl] dodecanoate (CID 86166353) is [4-(4,5-diphenyl-1H-imidazol-2-yl)phenyl] dodecanoate.
What is the SMILES notation for [4-(4,5-diphenyl-1H-imidazol-2-yl)phenyl] dodecanoate?
The canonical SMILES for [4-(4,5-diphenyl-1H-imidazol-2-yl)phenyl] dodecanoate is CCCCCCCCCCCC(=O)Oc1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1.
What is the InChIKey of [4-(4,5-diphenyl-1H-imidazol-2-yl)phenyl] dodecanoate?
The InChIKey is CKPKJUGBNSIXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2O2/c1-2-3-4-5-6-7-8-9-16-21-30(36)37-29-24-22-28(23-25-29)33-34-31(26-17-12-10-13-18-26)32(35-33)27-19-14-11-15-20-27/h10-15,17-20,22-25H,2-9,16,21H2,1H3,(H,34,35).
What are the key properties of [4-(4,5-diphenyl-1H-imidazol-2-yl)phenyl] dodecanoate?
[4-(4,5-diphenyl-1H-imidazol-2-yl)phenyl] dodecanoate has a molecular weight of 494.68 g/mol, XLogP of 9.24, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4,5-diphenyl-1H-imidazol-2-yl)phenyl] dodecanoate is sourced from PubChem (CID 86166353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).