octyl 2-(4,5-diphenyl-1H-imidazol-2-yl)acetate

C25H30N2O2 — CID 54186770

IUPACoctyl 2-(4,5-diphenyl-1H-imidazol-2-yl)acetate
SMILESCCCCCCCCOC(=O)Cc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1
InChIInChI=1S/C25H30N2O2/c1-2-3-4-5-6-13-18-29-23(28)19-22-26-24(20-14-9-7-10-15-20)25(27-22)21-16-11-8-12-17-21/h7-12,14-17H,2-6,13,18-19H2,1H3,(H,26,27)
InChIKeyPFQAZBRKYIINDS-UHFFFAOYSA-N
MW390.53 g/mol
LogP6.19
Rot. Bonds11

About octyl 2-(4,5-diphenyl-1H-imidazol-2-yl)acetate

octyl 2-(4,5-diphenyl-1H-imidazol-2-yl)acetate (PubChem CID 54186770) has the molecular formula C25H30N2O2 and a molecular weight of 390.53 g/mol. Its IUPAC name is octyl 2-(4,5-diphenyl-1H-imidazol-2-yl)acetate.

Molecular Properties

Compound Nameoctyl 2-(4,5-diphenyl-1H-imidazol-2-yl)acetate
PubChem CID54186770
Molecular FormulaC25H30N2O2
Molecular Weight390.53 g/mol
Exact Mass390.23
IUPAC Nameoctyl 2-(4,5-diphenyl-1H-imidazol-2-yl)acetate
SMILESCCCCCCCCOC(=O)Cc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1
InChIInChI=1S/C25H30N2O2/c1-2-3-4-5-6-13-18-29-23(28)19-22-26-24(20-14-9-7-10-15-20)25(27-22)21-16-11-8-12-17-21/h7-12,14-17H,2-6,13,18-19H2,1H3,(H,26,27)
InChIKeyPFQAZBRKYIINDS-UHFFFAOYSA-N
XLogP6.19
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.53
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-4,5-diphenyl-1H-imidazole
CID 14710025
2-(4-octoxyphenyl)-4,5-diphenyl-1H-imidazole
CID 4148530
decyl 2-(4-phenylphenyl)acetate
CID 121280824
dodecyl 2-(2-phenylphenyl)acetate
CID 54053058
[4-(4,5-diphenyl-1H-imidazol-2-yl)phenyl] dodecanoate
CID 86166353
octyl 2-phenylacetate;oxophosphanium
CID 160645862
octyl 2-(2-hydroxyphenyl)acetate
CID 174380401
2-[4-(3-ethoxypropoxy)butyl]-4,5-diphenyl-1H-imidazole
CID 90967787
2-[5-(3-methoxypropoxy)pentyl]-4,5-diphenyl-1H-imidazole
CID 91394090
hexyl 2-(2-oxo-1H-quinolin-3-yl)acetate
CID 102076314
dodecyl 2-[4-(2-dodecoxy-2-oxoethyl)phenyl]acetate
CID 160686951
2-hexyl-4,5-bis(4-methoxyphenyl)-1H-imidazole
CID 57426288

Frequently Asked Questions

What is the IUPAC name of octyl 2-(4,5-diphenyl-1H-imidazol-2-yl)acetate?
The IUPAC name of octyl 2-(4,5-diphenyl-1H-imidazol-2-yl)acetate (CID 54186770) is octyl 2-(4,5-diphenyl-1H-imidazol-2-yl)acetate.
What is the SMILES notation for octyl 2-(4,5-diphenyl-1H-imidazol-2-yl)acetate?
The canonical SMILES for octyl 2-(4,5-diphenyl-1H-imidazol-2-yl)acetate is CCCCCCCCOC(=O)Cc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1.
What is the InChIKey of octyl 2-(4,5-diphenyl-1H-imidazol-2-yl)acetate?
The InChIKey is PFQAZBRKYIINDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O2/c1-2-3-4-5-6-13-18-29-23(28)19-22-26-24(20-14-9-7-10-15-20)25(27-22)21-16-11-8-12-17-21/h7-12,14-17H,2-6,13,18-19H2,1H3,(H,26,27).
What are the key properties of octyl 2-(4,5-diphenyl-1H-imidazol-2-yl)acetate?
octyl 2-(4,5-diphenyl-1H-imidazol-2-yl)acetate has a molecular weight of 390.53 g/mol, XLogP of 6.19, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-(4,5-diphenyl-1H-imidazol-2-yl)acetate is sourced from PubChem (CID 54186770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).