(1-benzoyl-2,2,4-trimethylquinolin-6-yl) benzoate

C26H23NO3 — CID 1106529

IUPAC(1-benzoyl-2,2,4-trimethylquinolin-6-yl) benzoate
SMILESCC1=CC(C)(C)N(C(=O)c2ccccc2)c2ccc(OC(=O)c3ccccc3)cc21
InChIInChI=1S/C26H23NO3/c1-18-17-26(2,3)27(24(28)19-10-6-4-7-11-19)23-15-14-21(16-22(18)23)30-25(29)20-12-8-5-9-13-20/h4-17H,1-3H3
InChIKeyMFQWHYROSXKEEH-UHFFFAOYSA-N
MW397.47 g/mol
LogP5.75
Rot. Bonds3

About (1-benzoyl-2,2,4-trimethylquinolin-6-yl) benzoate

(1-benzoyl-2,2,4-trimethylquinolin-6-yl) benzoate (PubChem CID 1106529) has the molecular formula C26H23NO3 and a molecular weight of 397.47 g/mol. Its IUPAC name is (1-benzoyl-2,2,4-trimethylquinolin-6-yl) benzoate.

Molecular Properties

Compound Name(1-benzoyl-2,2,4-trimethylquinolin-6-yl) benzoate
PubChem CID1106529
Molecular FormulaC26H23NO3
Molecular Weight397.47 g/mol
Exact Mass397.17
IUPAC Name(1-benzoyl-2,2,4-trimethylquinolin-6-yl) benzoate
SMILESCC1=CC(C)(C)N(C(=O)c2ccccc2)c2ccc(OC(=O)c3ccccc3)cc21
InChIInChI=1S/C26H23NO3/c1-18-17-26(2,3)27(24(28)19-10-6-4-7-11-19)23-15-14-21(16-22(18)23)30-25(29)20-12-8-5-9-13-20/h4-17H,1-3H3
InChIKeyMFQWHYROSXKEEH-UHFFFAOYSA-N
XLogP5.75
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.47
LogP ≤ 55.75
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-benzoyl-2,2,4-trimethylquinolin-6-yl) benzoate?
The IUPAC name of (1-benzoyl-2,2,4-trimethylquinolin-6-yl) benzoate (CID 1106529) is (1-benzoyl-2,2,4-trimethylquinolin-6-yl) benzoate.
What is the SMILES notation for (1-benzoyl-2,2,4-trimethylquinolin-6-yl) benzoate?
The canonical SMILES for (1-benzoyl-2,2,4-trimethylquinolin-6-yl) benzoate is CC1=CC(C)(C)N(C(=O)c2ccccc2)c2ccc(OC(=O)c3ccccc3)cc21.
What is the InChIKey of (1-benzoyl-2,2,4-trimethylquinolin-6-yl) benzoate?
The InChIKey is MFQWHYROSXKEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO3/c1-18-17-26(2,3)27(24(28)19-10-6-4-7-11-19)23-15-14-21(16-22(18)23)30-25(29)20-12-8-5-9-13-20/h4-17H,1-3H3.
What are the key properties of (1-benzoyl-2,2,4-trimethylquinolin-6-yl) benzoate?
(1-benzoyl-2,2,4-trimethylquinolin-6-yl) benzoate has a molecular weight of 397.47 g/mol, XLogP of 5.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzoyl-2,2,4-trimethylquinolin-6-yl) benzoate is sourced from PubChem (CID 1106529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).