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

C26H31NO2 — CID 45484260

IUPAC(1-benzyl-2,2,4-trimethylquinolin-6-yl) cyclohexanecarboxylate
SMILESCC1=CC(C)(C)N(Cc2ccccc2)c2ccc(OC(=O)C3CCCCC3)cc21
InChIInChI=1S/C26H31NO2/c1-19-17-26(2,3)27(18-20-10-6-4-7-11-20)24-15-14-22(16-23(19)24)29-25(28)21-12-8-5-9-13-21/h4,6-7,10-11,14-17,21H,5,8-9,12-13,18H2,1-3H3
InChIKeyRKELUXGAIJVKNI-UHFFFAOYSA-N
MW389.54 g/mol
LogP6.37
Rot. Bonds4

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

(1-benzyl-2,2,4-trimethylquinolin-6-yl) cyclohexanecarboxylate (PubChem CID 45484260) has the molecular formula C26H31NO2 and a molecular weight of 389.54 g/mol. Its IUPAC name is (1-benzyl-2,2,4-trimethylquinolin-6-yl) cyclohexanecarboxylate.

Molecular Properties

Compound Name(1-benzyl-2,2,4-trimethylquinolin-6-yl) cyclohexanecarboxylate
PubChem CID45484260
Molecular FormulaC26H31NO2
Molecular Weight389.54 g/mol
Exact Mass389.24
IUPAC Name(1-benzyl-2,2,4-trimethylquinolin-6-yl) cyclohexanecarboxylate
SMILESCC1=CC(C)(C)N(Cc2ccccc2)c2ccc(OC(=O)C3CCCCC3)cc21
InChIInChI=1S/C26H31NO2/c1-19-17-26(2,3)27(18-20-10-6-4-7-11-20)24-15-14-22(16-23(19)24)29-25(28)21-12-8-5-9-13-21/h4,6-7,10-11,14-17,21H,5,8-9,12-13,18H2,1-3H3
InChIKeyRKELUXGAIJVKNI-UHFFFAOYSA-N
XLogP6.37
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.54
LogP ≤ 56.37
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) cyclohexanecarboxylate?
The IUPAC name of (1-benzyl-2,2,4-trimethylquinolin-6-yl) cyclohexanecarboxylate (CID 45484260) is (1-benzyl-2,2,4-trimethylquinolin-6-yl) cyclohexanecarboxylate.
What is the SMILES notation for (1-benzyl-2,2,4-trimethylquinolin-6-yl) cyclohexanecarboxylate?
The canonical SMILES for (1-benzyl-2,2,4-trimethylquinolin-6-yl) cyclohexanecarboxylate is CC1=CC(C)(C)N(Cc2ccccc2)c2ccc(OC(=O)C3CCCCC3)cc21.
What is the InChIKey of (1-benzyl-2,2,4-trimethylquinolin-6-yl) cyclohexanecarboxylate?
The InChIKey is RKELUXGAIJVKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO2/c1-19-17-26(2,3)27(18-20-10-6-4-7-11-20)24-15-14-22(16-23(19)24)29-25(28)21-12-8-5-9-13-21/h4,6-7,10-11,14-17,21H,5,8-9,12-13,18H2,1-3H3.
What are the key properties of (1-benzyl-2,2,4-trimethylquinolin-6-yl) cyclohexanecarboxylate?
(1-benzyl-2,2,4-trimethylquinolin-6-yl) cyclohexanecarboxylate has a molecular weight of 389.54 g/mol, XLogP of 6.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzyl-2,2,4-trimethylquinolin-6-yl) cyclohexanecarboxylate is sourced from PubChem (CID 45484260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).