(1-benzyl-2,2,4-trimethylquinolin-6-yl) acetate

C21H23NO2 — CID 45484272

IUPAC(1-benzyl-2,2,4-trimethylquinolin-6-yl) acetate
SMILESCC(=O)Oc1ccc2c(c1)C(C)=CC(C)(C)N2Cc1ccccc1
InChIInChI=1S/C21H23NO2/c1-15-13-21(3,4)22(14-17-8-6-5-7-9-17)20-11-10-18(12-19(15)20)24-16(2)23/h5-13H,14H2,1-4H3
InChIKeyWIMKOSVZNILRBA-UHFFFAOYSA-N
MW321.42 g/mol
LogP4.81
Rot. Bonds3

About (1-benzyl-2,2,4-trimethylquinolin-6-yl) acetate

(1-benzyl-2,2,4-trimethylquinolin-6-yl) acetate (PubChem CID 45484272) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is (1-benzyl-2,2,4-trimethylquinolin-6-yl) acetate.

Molecular Properties

Compound Name(1-benzyl-2,2,4-trimethylquinolin-6-yl) acetate
PubChem CID45484272
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Name(1-benzyl-2,2,4-trimethylquinolin-6-yl) acetate
SMILESCC(=O)Oc1ccc2c(c1)C(C)=CC(C)(C)N2Cc1ccccc1
InChIInChI=1S/C21H23NO2/c1-15-13-21(3,4)22(14-17-8-6-5-7-9-17)20-11-10-18(12-19(15)20)24-16(2)23/h5-13H,14H2,1-4H3
InChIKeyWIMKOSVZNILRBA-UHFFFAOYSA-N
XLogP4.81
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-benzyl-2,2,4-trimethylquinolin-6-yl) acetate?
The IUPAC name of (1-benzyl-2,2,4-trimethylquinolin-6-yl) acetate (CID 45484272) is (1-benzyl-2,2,4-trimethylquinolin-6-yl) acetate.
What is the SMILES notation for (1-benzyl-2,2,4-trimethylquinolin-6-yl) acetate?
The canonical SMILES for (1-benzyl-2,2,4-trimethylquinolin-6-yl) acetate is CC(=O)Oc1ccc2c(c1)C(C)=CC(C)(C)N2Cc1ccccc1.
What is the InChIKey of (1-benzyl-2,2,4-trimethylquinolin-6-yl) acetate?
The InChIKey is WIMKOSVZNILRBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2/c1-15-13-21(3,4)22(14-17-8-6-5-7-9-17)20-11-10-18(12-19(15)20)24-16(2)23/h5-13H,14H2,1-4H3.
What are the key properties of (1-benzyl-2,2,4-trimethylquinolin-6-yl) acetate?
(1-benzyl-2,2,4-trimethylquinolin-6-yl) acetate has a molecular weight of 321.42 g/mol, XLogP of 4.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzyl-2,2,4-trimethylquinolin-6-yl) acetate is sourced from PubChem (CID 45484272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).