(1-benzyl-2,2-dimethyl-4-phenylquinolin-6-yl) acetate

C26H25NO2 — CID 53326559

IUPAC(1-benzyl-2,2-dimethyl-4-phenylquinolin-6-yl) acetate
SMILESCC(=O)Oc1ccc2c(c1)C(c1ccccc1)=CC(C)(C)N2Cc1ccccc1
InChIInChI=1S/C26H25NO2/c1-19(28)29-22-14-15-25-23(16-22)24(21-12-8-5-9-13-21)17-26(2,3)27(25)18-20-10-6-4-7-11-20/h4-17H,18H2,1-3H3
InChIKeyBJQIFHPIRVQMQL-UHFFFAOYSA-N
MW383.49 g/mol
LogP5.84
Rot. Bonds4

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

(1-benzyl-2,2-dimethyl-4-phenylquinolin-6-yl) acetate (PubChem CID 53326559) has the molecular formula C26H25NO2 and a molecular weight of 383.49 g/mol. Its IUPAC name is (1-benzyl-2,2-dimethyl-4-phenylquinolin-6-yl) acetate.

Molecular Properties

Compound Name(1-benzyl-2,2-dimethyl-4-phenylquinolin-6-yl) acetate
PubChem CID53326559
Molecular FormulaC26H25NO2
Molecular Weight383.49 g/mol
Exact Mass383.19
IUPAC Name(1-benzyl-2,2-dimethyl-4-phenylquinolin-6-yl) acetate
SMILESCC(=O)Oc1ccc2c(c1)C(c1ccccc1)=CC(C)(C)N2Cc1ccccc1
InChIInChI=1S/C26H25NO2/c1-19(28)29-22-14-15-25-23(16-22)24(21-12-8-5-9-13-21)17-26(2,3)27(25)18-20-10-6-4-7-11-20/h4-17H,18H2,1-3H3
InChIKeyBJQIFHPIRVQMQL-UHFFFAOYSA-N
XLogP5.84
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.49
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-dimethyl-4-phenylquinolin-6-yl) acetate?
The IUPAC name of (1-benzyl-2,2-dimethyl-4-phenylquinolin-6-yl) acetate (CID 53326559) is (1-benzyl-2,2-dimethyl-4-phenylquinolin-6-yl) acetate.
What is the SMILES notation for (1-benzyl-2,2-dimethyl-4-phenylquinolin-6-yl) acetate?
The canonical SMILES for (1-benzyl-2,2-dimethyl-4-phenylquinolin-6-yl) acetate is CC(=O)Oc1ccc2c(c1)C(c1ccccc1)=CC(C)(C)N2Cc1ccccc1.
What is the InChIKey of (1-benzyl-2,2-dimethyl-4-phenylquinolin-6-yl) acetate?
The InChIKey is BJQIFHPIRVQMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO2/c1-19(28)29-22-14-15-25-23(16-22)24(21-12-8-5-9-13-21)17-26(2,3)27(25)18-20-10-6-4-7-11-20/h4-17H,18H2,1-3H3.
What are the key properties of (1-benzyl-2,2-dimethyl-4-phenylquinolin-6-yl) acetate?
(1-benzyl-2,2-dimethyl-4-phenylquinolin-6-yl) acetate has a molecular weight of 383.49 g/mol, XLogP of 5.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzyl-2,2-dimethyl-4-phenylquinolin-6-yl) acetate is sourced from PubChem (CID 53326559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).