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

C27H35NO2 — CID 45484247

IUPAC(1-benzyl-2,2,4-trimethylquinolin-6-yl) octanoate
SMILESCCCCCCCC(=O)Oc1ccc2c(c1)C(C)=CC(C)(C)N2Cc1ccccc1
InChIInChI=1S/C27H35NO2/c1-5-6-7-8-12-15-26(29)30-23-16-17-25-24(18-23)21(2)19-27(3,4)28(25)20-22-13-10-9-11-14-22/h9-11,13-14,16-19H,5-8,12,15,20H2,1-4H3
InChIKeyLMQLUSQZEIFOJZ-UHFFFAOYSA-N
MW405.58 g/mol
LogP7.15
Rot. Bonds9

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

(1-benzyl-2,2,4-trimethylquinolin-6-yl) octanoate (PubChem CID 45484247) has the molecular formula C27H35NO2 and a molecular weight of 405.58 g/mol. Its IUPAC name is (1-benzyl-2,2,4-trimethylquinolin-6-yl) octanoate.

Molecular Properties

Compound Name(1-benzyl-2,2,4-trimethylquinolin-6-yl) octanoate
PubChem CID45484247
Molecular FormulaC27H35NO2
Molecular Weight405.58 g/mol
Exact Mass405.27
IUPAC Name(1-benzyl-2,2,4-trimethylquinolin-6-yl) octanoate
SMILESCCCCCCCC(=O)Oc1ccc2c(c1)C(C)=CC(C)(C)N2Cc1ccccc1
InChIInChI=1S/C27H35NO2/c1-5-6-7-8-12-15-26(29)30-23-16-17-25-24(18-23)21(2)19-27(3,4)28(25)20-22-13-10-9-11-14-22/h9-11,13-14,16-19H,5-8,12,15,20H2,1-4H3
InChIKeyLMQLUSQZEIFOJZ-UHFFFAOYSA-N
XLogP7.15
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.58
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1-benzyl-2,2,4-trimethylquinolin-6-yl) octanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1-benzyl-2,2,4-trimethylquinolin-6-yl) octanoate?
The IUPAC name of (1-benzyl-2,2,4-trimethylquinolin-6-yl) octanoate (CID 45484247) is (1-benzyl-2,2,4-trimethylquinolin-6-yl) octanoate.
What is the SMILES notation for (1-benzyl-2,2,4-trimethylquinolin-6-yl) octanoate?
The canonical SMILES for (1-benzyl-2,2,4-trimethylquinolin-6-yl) octanoate is CCCCCCCC(=O)Oc1ccc2c(c1)C(C)=CC(C)(C)N2Cc1ccccc1.
What is the InChIKey of (1-benzyl-2,2,4-trimethylquinolin-6-yl) octanoate?
The InChIKey is LMQLUSQZEIFOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NO2/c1-5-6-7-8-12-15-26(29)30-23-16-17-25-24(18-23)21(2)19-27(3,4)28(25)20-22-13-10-9-11-14-22/h9-11,13-14,16-19H,5-8,12,15,20H2,1-4H3.
What are the key properties of (1-benzyl-2,2,4-trimethylquinolin-6-yl) octanoate?
(1-benzyl-2,2,4-trimethylquinolin-6-yl) octanoate has a molecular weight of 405.58 g/mol, XLogP of 7.15, 9 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) octanoate is sourced from PubChem (CID 45484247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).