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

C24H29NO2 — CID 45484233

IUPAC(1-benzyl-2,2,4-trimethylquinolin-6-yl) 2,2-dimethylpropanoate
SMILESCC1=CC(C)(C)N(Cc2ccccc2)c2ccc(OC(=O)C(C)(C)C)cc21
InChIInChI=1S/C24H29NO2/c1-17-15-24(5,6)25(16-18-10-8-7-9-11-18)21-13-12-19(14-20(17)21)27-22(26)23(2,3)4/h7-15H,16H2,1-6H3
InChIKeyOBYWNWOZSUJSFW-UHFFFAOYSA-N
MW363.50 g/mol
LogP5.84
Rot. Bonds3

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

(1-benzyl-2,2,4-trimethylquinolin-6-yl) 2,2-dimethylpropanoate (PubChem CID 45484233) has the molecular formula C24H29NO2 and a molecular weight of 363.50 g/mol. Its IUPAC name is (1-benzyl-2,2,4-trimethylquinolin-6-yl) 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(1-benzyl-2,2,4-trimethylquinolin-6-yl) 2,2-dimethylpropanoate
PubChem CID45484233
Molecular FormulaC24H29NO2
Molecular Weight363.50 g/mol
Exact Mass363.22
IUPAC Name(1-benzyl-2,2,4-trimethylquinolin-6-yl) 2,2-dimethylpropanoate
SMILESCC1=CC(C)(C)N(Cc2ccccc2)c2ccc(OC(=O)C(C)(C)C)cc21
InChIInChI=1S/C24H29NO2/c1-17-15-24(5,6)25(16-18-10-8-7-9-11-18)21-13-12-19(14-20(17)21)27-22(26)23(2,3)4/h7-15H,16H2,1-6H3
InChIKeyOBYWNWOZSUJSFW-UHFFFAOYSA-N
XLogP5.84
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.50
LogP ≤ 55.84
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) 2,2-dimethylpropanoate?
The IUPAC name of (1-benzyl-2,2,4-trimethylquinolin-6-yl) 2,2-dimethylpropanoate (CID 45484233) is (1-benzyl-2,2,4-trimethylquinolin-6-yl) 2,2-dimethylpropanoate.
What is the SMILES notation for (1-benzyl-2,2,4-trimethylquinolin-6-yl) 2,2-dimethylpropanoate?
The canonical SMILES for (1-benzyl-2,2,4-trimethylquinolin-6-yl) 2,2-dimethylpropanoate is CC1=CC(C)(C)N(Cc2ccccc2)c2ccc(OC(=O)C(C)(C)C)cc21.
What is the InChIKey of (1-benzyl-2,2,4-trimethylquinolin-6-yl) 2,2-dimethylpropanoate?
The InChIKey is OBYWNWOZSUJSFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO2/c1-17-15-24(5,6)25(16-18-10-8-7-9-11-18)21-13-12-19(14-20(17)21)27-22(26)23(2,3)4/h7-15H,16H2,1-6H3.
What are the key properties of (1-benzyl-2,2,4-trimethylquinolin-6-yl) 2,2-dimethylpropanoate?
(1-benzyl-2,2,4-trimethylquinolin-6-yl) 2,2-dimethylpropanoate has a molecular weight of 363.50 g/mol, XLogP of 5.84, 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) 2,2-dimethylpropanoate is sourced from PubChem (CID 45484233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).