[4-[3-(4-acetyloxy-2,6-dimethylphenyl)-2-propan-2-yl-2H-imidazol-1-yl]-3,5-dimethylphenyl] acetate

C26H32N2O4 — CID 155038960

IUPAC[4-[3-(4-acetyloxy-2,6-dimethylphenyl)-2-propan-2-yl-2H-imidazol-1-yl]-3,5-dimethylphenyl] acetate
SMILESCC(=O)Oc1cc(C)c(N2C=CN(c3c(C)cc(OC(C)=O)cc3C)C2C(C)C)c(C)c1
InChIInChI=1S/C26H32N2O4/c1-15(2)26-27(24-16(3)11-22(12-17(24)4)31-20(7)29)9-10-28(26)25-18(5)13-23(14-19(25)6)32-21(8)30/h9-15,26H,1-8H3
InChIKeyRHCREEGBNYXGDH-UHFFFAOYSA-N
MW436.55 g/mol
LogP5.55
Rot. Bonds5

About [4-[3-(4-acetyloxy-2,6-dimethylphenyl)-2-propan-2-yl-2H-imidazol-1-yl]-3,5-dimethylphenyl] acetate

[4-[3-(4-acetyloxy-2,6-dimethylphenyl)-2-propan-2-yl-2H-imidazol-1-yl]-3,5-dimethylphenyl] acetate (PubChem CID 155038960) has the molecular formula C26H32N2O4 and a molecular weight of 436.55 g/mol. Its IUPAC name is [4-[3-(4-acetyloxy-2,6-dimethylphenyl)-2-propan-2-yl-2H-imidazol-1-yl]-3,5-dimethylphenyl] acetate.

Molecular Properties

Compound Name[4-[3-(4-acetyloxy-2,6-dimethylphenyl)-2-propan-2-yl-2H-imidazol-1-yl]-3,5-dimethylphenyl] acetate
PubChem CID155038960
Molecular FormulaC26H32N2O4
Molecular Weight436.55 g/mol
Exact Mass436.24
IUPAC Name[4-[3-(4-acetyloxy-2,6-dimethylphenyl)-2-propan-2-yl-2H-imidazol-1-yl]-3,5-dimethylphenyl] acetate
SMILESCC(=O)Oc1cc(C)c(N2C=CN(c3c(C)cc(OC(C)=O)cc3C)C2C(C)C)c(C)c1
InChIInChI=1S/C26H32N2O4/c1-15(2)26-27(24-16(3)11-22(12-17(24)4)31-20(7)29)9-10-28(26)25-18(5)13-23(14-19(25)6)32-21(8)30/h9-15,26H,1-8H3
InChIKeyRHCREEGBNYXGDH-UHFFFAOYSA-N
XLogP5.55
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.55
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-butan-2-yl-3,5-dimethylphenyl) acetate
CID 158728022
[3-methyl-5-(2-methylpropyl)phenyl] acetate
CID 118269385
(3-ethenyl-4,5-dimethylphenyl) acetate
CID 18976594
(3,4,5-triacetyloxyphenyl) acetate
CID 15689628
2-(4-acetyloxy-2-methylphenoxy)propanoic acid
CID 170549700
[4-[5,6-di(propan-2-yl)-2-bicyclo[2.2.1]heptanyl]-3,5-difluorophenyl] acetate
CID 90141615
methyl 2,5-diacetyloxy-3-methylbenzoate
CID 156852348
(4-butoxy-3,5-dimethylphenyl) acetate
CID 91036893
(3-amino-4-methylphenyl) acetate
CID 66838768
(2-chloro-4-methyl-1,3-benzothiazol-6-yl) acetate
CID 174707449
(4-methoxy-2,6-dimethylphenyl) acetate
CID 11816390
(4-aminooxy-3-propan-2-yl-5-prop-2-enylphenyl) acetate
CID 143570713

Frequently Asked Questions

What is the IUPAC name of [4-[3-(4-acetyloxy-2,6-dimethylphenyl)-2-propan-2-yl-2H-imidazol-1-yl]-3,5-dimethylphenyl] acetate?
The IUPAC name of [4-[3-(4-acetyloxy-2,6-dimethylphenyl)-2-propan-2-yl-2H-imidazol-1-yl]-3,5-dimethylphenyl] acetate (CID 155038960) is [4-[3-(4-acetyloxy-2,6-dimethylphenyl)-2-propan-2-yl-2H-imidazol-1-yl]-3,5-dimethylphenyl] acetate.
What is the SMILES notation for [4-[3-(4-acetyloxy-2,6-dimethylphenyl)-2-propan-2-yl-2H-imidazol-1-yl]-3,5-dimethylphenyl] acetate?
The canonical SMILES for [4-[3-(4-acetyloxy-2,6-dimethylphenyl)-2-propan-2-yl-2H-imidazol-1-yl]-3,5-dimethylphenyl] acetate is CC(=O)Oc1cc(C)c(N2C=CN(c3c(C)cc(OC(C)=O)cc3C)C2C(C)C)c(C)c1.
What is the InChIKey of [4-[3-(4-acetyloxy-2,6-dimethylphenyl)-2-propan-2-yl-2H-imidazol-1-yl]-3,5-dimethylphenyl] acetate?
The InChIKey is RHCREEGBNYXGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O4/c1-15(2)26-27(24-16(3)11-22(12-17(24)4)31-20(7)29)9-10-28(26)25-18(5)13-23(14-19(25)6)32-21(8)30/h9-15,26H,1-8H3.
What are the key properties of [4-[3-(4-acetyloxy-2,6-dimethylphenyl)-2-propan-2-yl-2H-imidazol-1-yl]-3,5-dimethylphenyl] acetate?
[4-[3-(4-acetyloxy-2,6-dimethylphenyl)-2-propan-2-yl-2H-imidazol-1-yl]-3,5-dimethylphenyl] acetate has a molecular weight of 436.55 g/mol, XLogP of 5.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(4-acetyloxy-2,6-dimethylphenyl)-2-propan-2-yl-2H-imidazol-1-yl]-3,5-dimethylphenyl] acetate is sourced from PubChem (CID 155038960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).