6-ethoxy-2,2,4-trimethylquinoline-1-carbonyl chloride

C15H18ClNO2 — CID 20558605

IUPAC6-ethoxy-2,2,4-trimethylquinoline-1-carbonyl chloride
SMILESCCOc1ccc2c(c1)C(C)=CC(C)(C)N2C(=O)Cl
InChIInChI=1S/C15H18ClNO2/c1-5-19-11-6-7-13-12(8-11)10(2)9-15(3,4)17(13)14(16)18/h6-9H,5H2,1-4H3
InChIKeyNLZOZEZZWKNNOF-UHFFFAOYSA-N
MW279.77 g/mol
LogP4.45
Rot. Bonds2

About 6-ethoxy-2,2,4-trimethylquinoline-1-carbonyl chloride

6-ethoxy-2,2,4-trimethylquinoline-1-carbonyl chloride (PubChem CID 20558605) has the molecular formula C15H18ClNO2 and a molecular weight of 279.77 g/mol. Its IUPAC name is 6-ethoxy-2,2,4-trimethylquinoline-1-carbonyl chloride.

Molecular Properties

Compound Name6-ethoxy-2,2,4-trimethylquinoline-1-carbonyl chloride
PubChem CID20558605
Molecular FormulaC15H18ClNO2
Molecular Weight279.77 g/mol
Exact Mass279.10
IUPAC Name6-ethoxy-2,2,4-trimethylquinoline-1-carbonyl chloride
SMILESCCOc1ccc2c(c1)C(C)=CC(C)(C)N2C(=O)Cl
InChIInChI=1S/C15H18ClNO2/c1-5-19-11-6-7-13-12(8-11)10(2)9-15(3,4)17(13)14(16)18/h6-9H,5H2,1-4H3
InChIKeyNLZOZEZZWKNNOF-UHFFFAOYSA-N
XLogP4.45
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

(3,4-dimethoxyphenyl)-(6-ethoxy-2,2,4-trimethylquinolin-1-yl)methanone
CID 17168805
6-ethoxy-1-ethyl-2,2,4-trimethylquinoline
CID 86152390
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(6-ethoxy-2,2,4-trimethylquinolin-1-yl)ethanone
CID 24578421
[2-(ethoxycarbonylamino)-2-oxoethyl]-[2-(6-ethoxy-2,2,4-trimethylquinolin-1-yl)-2-oxoethyl]-ethylazanium
CID 8905045
6-ethoxy-1-(4-methoxyphenyl)-2,2,4-trimethylquinoline
CID 139670132
1-(6-ethoxy-2,2,4-trimethylquinolin-1-yl)-2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]ethanone
CID 26496510
1-(6-ethoxy-2,2,4-trimethylquinolin-1-yl)-2-[(3-methoxyphenyl)methyl-methylamino]ethanone
CID 39895245
1-[2,2,4-trimethyl-6-(5,9,13-trimethyltetradeca-4,8,12-trienoxy)quinolin-1-yl]ethanone
CID 54328898
1-[2-(7-ethoxy-2,2,4-trimethylquinolin-1-yl)-2-oxoethyl]pyrrolidine-2,5-dione
CID 649182
6-(1,2,2,4-tetramethylquinolin-6-yl)oxyhexanoic acid
CID 162352185
(2R)-2-chloro-1-(6-methoxy-2,2,4-trimethylquinolin-1-yl)-2-phenylethanone
CID 7299544
(1-benzoyl-2,2,4-trimethylquinolin-6-yl) benzoate
CID 1106529

Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-2,2,4-trimethylquinoline-1-carbonyl chloride?
The IUPAC name of 6-ethoxy-2,2,4-trimethylquinoline-1-carbonyl chloride (CID 20558605) is 6-ethoxy-2,2,4-trimethylquinoline-1-carbonyl chloride.
What is the SMILES notation for 6-ethoxy-2,2,4-trimethylquinoline-1-carbonyl chloride?
The canonical SMILES for 6-ethoxy-2,2,4-trimethylquinoline-1-carbonyl chloride is CCOc1ccc2c(c1)C(C)=CC(C)(C)N2C(=O)Cl.
What is the InChIKey of 6-ethoxy-2,2,4-trimethylquinoline-1-carbonyl chloride?
The InChIKey is NLZOZEZZWKNNOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO2/c1-5-19-11-6-7-13-12(8-11)10(2)9-15(3,4)17(13)14(16)18/h6-9H,5H2,1-4H3.
What are the key properties of 6-ethoxy-2,2,4-trimethylquinoline-1-carbonyl chloride?
6-ethoxy-2,2,4-trimethylquinoline-1-carbonyl chloride has a molecular weight of 279.77 g/mol, XLogP of 4.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-2,2,4-trimethylquinoline-1-carbonyl chloride is sourced from PubChem (CID 20558605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).