(2,2,4-trimethyl-1H-quinolin-6-yl) 2-phenoxyacetate

C20H21NO3 — CID 698304

IUPAC(2,2,4-trimethyl-1H-quinolin-6-yl) 2-phenoxyacetate
SMILESCC1=CC(C)(C)Nc2ccc(OC(=O)COc3ccccc3)cc21
InChIInChI=1S/C20H21NO3/c1-14-12-20(2,3)21-18-10-9-16(11-17(14)18)24-19(22)13-23-15-7-5-4-6-8-15/h4-12,21H,13H2,1-3H3
InChIKeyCLUHLYUWVGPJPV-UHFFFAOYSA-N
MW323.39 g/mol
LogP4.28
Rot. Bonds4

About (2,2,4-trimethyl-1H-quinolin-6-yl) 2-phenoxyacetate

(2,2,4-trimethyl-1H-quinolin-6-yl) 2-phenoxyacetate (PubChem CID 698304) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is (2,2,4-trimethyl-1H-quinolin-6-yl) 2-phenoxyacetate.

Molecular Properties

Compound Name(2,2,4-trimethyl-1H-quinolin-6-yl) 2-phenoxyacetate
PubChem CID698304
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name(2,2,4-trimethyl-1H-quinolin-6-yl) 2-phenoxyacetate
SMILESCC1=CC(C)(C)Nc2ccc(OC(=O)COc3ccccc3)cc21
InChIInChI=1S/C20H21NO3/c1-14-12-20(2,3)21-18-10-9-16(11-17(14)18)24-19(22)13-23-15-7-5-4-6-8-15/h4-12,21H,13H2,1-3H3
InChIKeyCLUHLYUWVGPJPV-UHFFFAOYSA-N
XLogP4.28
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-1H-quinolin-6-yl) 2-phenoxyacetate?
The IUPAC name of (2,2,4-trimethyl-1H-quinolin-6-yl) 2-phenoxyacetate (CID 698304) is (2,2,4-trimethyl-1H-quinolin-6-yl) 2-phenoxyacetate.
What is the SMILES notation for (2,2,4-trimethyl-1H-quinolin-6-yl) 2-phenoxyacetate?
The canonical SMILES for (2,2,4-trimethyl-1H-quinolin-6-yl) 2-phenoxyacetate is CC1=CC(C)(C)Nc2ccc(OC(=O)COc3ccccc3)cc21.
What is the InChIKey of (2,2,4-trimethyl-1H-quinolin-6-yl) 2-phenoxyacetate?
The InChIKey is CLUHLYUWVGPJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c1-14-12-20(2,3)21-18-10-9-16(11-17(14)18)24-19(22)13-23-15-7-5-4-6-8-15/h4-12,21H,13H2,1-3H3.
What are the key properties of (2,2,4-trimethyl-1H-quinolin-6-yl) 2-phenoxyacetate?
(2,2,4-trimethyl-1H-quinolin-6-yl) 2-phenoxyacetate has a molecular weight of 323.39 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,4-trimethyl-1H-quinolin-6-yl) 2-phenoxyacetate is sourced from PubChem (CID 698304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).