(1-benzyl-2,2,4,7-tetramethylquinolin-6-yl) acetate

C22H25NO2 — CID 53318778

IUPAC(1-benzyl-2,2,4,7-tetramethylquinolin-6-yl) acetate
SMILESCC(=O)Oc1cc2c(cc1C)N(Cc1ccccc1)C(C)(C)C=C2C
InChIInChI=1S/C22H25NO2/c1-15-11-20-19(12-21(15)25-17(3)24)16(2)13-22(4,5)23(20)14-18-9-7-6-8-10-18/h6-13H,14H2,1-5H3
InChIKeyFQEKUEFTCNHVBH-UHFFFAOYSA-N
MW335.45 g/mol
LogP5.12
Rot. Bonds3

About (1-benzyl-2,2,4,7-tetramethylquinolin-6-yl) acetate

(1-benzyl-2,2,4,7-tetramethylquinolin-6-yl) acetate (PubChem CID 53318778) has the molecular formula C22H25NO2 and a molecular weight of 335.45 g/mol. Its IUPAC name is (1-benzyl-2,2,4,7-tetramethylquinolin-6-yl) acetate.

Molecular Properties

Compound Name(1-benzyl-2,2,4,7-tetramethylquinolin-6-yl) acetate
PubChem CID53318778
Molecular FormulaC22H25NO2
Molecular Weight335.45 g/mol
Exact Mass335.19
IUPAC Name(1-benzyl-2,2,4,7-tetramethylquinolin-6-yl) acetate
SMILESCC(=O)Oc1cc2c(cc1C)N(Cc1ccccc1)C(C)(C)C=C2C
InChIInChI=1S/C22H25NO2/c1-15-11-20-19(12-21(15)25-17(3)24)16(2)13-22(4,5)23(20)14-18-9-7-6-8-10-18/h6-13H,14H2,1-5H3
InChIKeyFQEKUEFTCNHVBH-UHFFFAOYSA-N
XLogP5.12
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.45
LogP ≤ 55.12
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-2,2,4,7-tetramethylquinolin-6-yl) acetate?
The IUPAC name of (1-benzyl-2,2,4,7-tetramethylquinolin-6-yl) acetate (CID 53318778) is (1-benzyl-2,2,4,7-tetramethylquinolin-6-yl) acetate.
What is the SMILES notation for (1-benzyl-2,2,4,7-tetramethylquinolin-6-yl) acetate?
The canonical SMILES for (1-benzyl-2,2,4,7-tetramethylquinolin-6-yl) acetate is CC(=O)Oc1cc2c(cc1C)N(Cc1ccccc1)C(C)(C)C=C2C.
What is the InChIKey of (1-benzyl-2,2,4,7-tetramethylquinolin-6-yl) acetate?
The InChIKey is FQEKUEFTCNHVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO2/c1-15-11-20-19(12-21(15)25-17(3)24)16(2)13-22(4,5)23(20)14-18-9-7-6-8-10-18/h6-13H,14H2,1-5H3.
What are the key properties of (1-benzyl-2,2,4,7-tetramethylquinolin-6-yl) acetate?
(1-benzyl-2,2,4,7-tetramethylquinolin-6-yl) acetate has a molecular weight of 335.45 g/mol, XLogP of 5.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzyl-2,2,4,7-tetramethylquinolin-6-yl) acetate is sourced from PubChem (CID 53318778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).