[2,2,4-trimethyl-1-[(3-methylphenyl)methyl]quinolin-6-yl] acetate

C22H25NO2 — CID 45484283

IUPAC[2,2,4-trimethyl-1-[(3-methylphenyl)methyl]quinolin-6-yl] acetate
SMILESCC(=O)Oc1ccc2c(c1)C(C)=CC(C)(C)N2Cc1cccc(C)c1
InChIInChI=1S/C22H25NO2/c1-15-7-6-8-18(11-15)14-23-21-10-9-19(25-17(3)24)12-20(21)16(2)13-22(23,4)5/h6-13H,14H2,1-5H3
InChIKeyYKJYCGHLMNPPIK-UHFFFAOYSA-N
MW335.45 g/mol
LogP5.12
Rot. Bonds3

About [2,2,4-trimethyl-1-[(3-methylphenyl)methyl]quinolin-6-yl] acetate

[2,2,4-trimethyl-1-[(3-methylphenyl)methyl]quinolin-6-yl] acetate (PubChem CID 45484283) has the molecular formula C22H25NO2 and a molecular weight of 335.45 g/mol. Its IUPAC name is [2,2,4-trimethyl-1-[(3-methylphenyl)methyl]quinolin-6-yl] acetate.

Molecular Properties

Compound Name[2,2,4-trimethyl-1-[(3-methylphenyl)methyl]quinolin-6-yl] acetate
PubChem CID45484283
Molecular FormulaC22H25NO2
Molecular Weight335.45 g/mol
Exact Mass335.19
IUPAC Name[2,2,4-trimethyl-1-[(3-methylphenyl)methyl]quinolin-6-yl] acetate
SMILESCC(=O)Oc1ccc2c(c1)C(C)=CC(C)(C)N2Cc1cccc(C)c1
InChIInChI=1S/C22H25NO2/c1-15-7-6-8-18(11-15)14-23-21-10-9-19(25-17(3)24)12-20(21)16(2)13-22(23,4)5/h6-13H,14H2,1-5H3
InChIKeyYKJYCGHLMNPPIK-UHFFFAOYSA-N
XLogP5.12
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.45
LogP ≤ 55.12
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 [2,2,4-trimethyl-1-[(3-methylphenyl)methyl]quinolin-6-yl] acetate?
The IUPAC name of [2,2,4-trimethyl-1-[(3-methylphenyl)methyl]quinolin-6-yl] acetate (CID 45484283) is [2,2,4-trimethyl-1-[(3-methylphenyl)methyl]quinolin-6-yl] acetate.
What is the SMILES notation for [2,2,4-trimethyl-1-[(3-methylphenyl)methyl]quinolin-6-yl] acetate?
The canonical SMILES for [2,2,4-trimethyl-1-[(3-methylphenyl)methyl]quinolin-6-yl] acetate is CC(=O)Oc1ccc2c(c1)C(C)=CC(C)(C)N2Cc1cccc(C)c1.
What is the InChIKey of [2,2,4-trimethyl-1-[(3-methylphenyl)methyl]quinolin-6-yl] acetate?
The InChIKey is YKJYCGHLMNPPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO2/c1-15-7-6-8-18(11-15)14-23-21-10-9-19(25-17(3)24)12-20(21)16(2)13-22(23,4)5/h6-13H,14H2,1-5H3.
What are the key properties of [2,2,4-trimethyl-1-[(3-methylphenyl)methyl]quinolin-6-yl] acetate?
[2,2,4-trimethyl-1-[(3-methylphenyl)methyl]quinolin-6-yl] acetate has a molecular weight of 335.45 g/mol, XLogP of 5.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2,4-trimethyl-1-[(3-methylphenyl)methyl]quinolin-6-yl] acetate is sourced from PubChem (CID 45484283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).