6-ethoxy-2,2,4-trimethyl-1H-quinoline;oxoiron

C14H19FeNO2 — CID 67924358

IUPAC6-ethoxy-2,2,4-trimethyl-1H-quinoline;oxoiron
SMILESCCOc1ccc2c(c1)C(C)=CC(C)(C)N2.O=[Fe]
InChIInChI=1S/C14H19NO.Fe.O/c1-5-16-11-6-7-13-12(8-11)10(2)9-14(3,4)15-13;;/h6-9,15H,5H2,1-4H3;;
InChIKeyDPZUUPHOQIOWLS-UHFFFAOYSA-N
MW289.16 g/mol
LogP3.57
Rot. Bonds2

About 6-ethoxy-2,2,4-trimethyl-1H-quinoline;oxoiron

6-ethoxy-2,2,4-trimethyl-1H-quinoline;oxoiron (PubChem CID 67924358) has the molecular formula C14H19FeNO2 and a molecular weight of 289.16 g/mol. Its IUPAC name is 6-ethoxy-2,2,4-trimethyl-1H-quinoline;oxoiron.

Molecular Properties

Compound Name6-ethoxy-2,2,4-trimethyl-1H-quinoline;oxoiron
PubChem CID67924358
Molecular FormulaC14H19FeNO2
Molecular Weight289.16 g/mol
Exact Mass289.08
IUPAC Name6-ethoxy-2,2,4-trimethyl-1H-quinoline;oxoiron
SMILESCCOc1ccc2c(c1)C(C)=CC(C)(C)N2.O=[Fe]
InChIInChI=1S/C14H19NO.Fe.O/c1-5-16-11-6-7-13-12(8-11)10(2)9-14(3,4)15-13;;/h6-9,15H,5H2,1-4H3;;
InChIKeyDPZUUPHOQIOWLS-UHFFFAOYSA-N
XLogP3.57
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.16
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

6-ethoxy-2,2,4-trimethyl-1H-quinoline;tridecan-1-ol
CID 174453090
2,2,4-trimethyl-6-[3-[(2,2,4-trimethyl-1H-quinolin-6-yl)oxy]-2,2-bis[(2,2,4-trimethyl-1H-quinolin-6-yl)oxymethyl]propoxy]-1H-quinoline
CID 70527981
2-tert-butyl-4-methoxyphenol;6-ethoxy-2,2,4-trimethyl-1H-quinoline
CID 174821422
2,2,4-trimethyl-6-(1,1,2,2,2-pentadeuterioethoxy)-1H-quinoline;hydrochloride
CID 167531367
6-ethoxy-2,2,4-trimethyl-1H-quinoline;phenoxymethyl prop-2-enoate
CID 174899316
6-[(2-methoxyphenyl)methoxy]-2,2,4-trimethyl-1H-quinoline
CID 45484204
6-ethoxy-2,2,4-trimethyl-1H-quinoline;6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylic acid
CID 122516802
(2,2,4-trimethyl-1H-quinolin-6-yl) 4-chlorobenzoate
CID 698306
(2,2,4-trimethyl-1H-quinolin-6-yl) N-cyclohexylcarbamate
CID 737972
(2,2,4-trimethyl-1H-quinolin-6-yl) adamantane-1-carboxylate
CID 3743194
6-ethoxy-2,2,4-trimethyl-1H-quinoline;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide
CID 70279829
2,2,4-trimethyl-1H-quinoline;hydrochloride
CID 6602975

Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-2,2,4-trimethyl-1H-quinoline;oxoiron?
The IUPAC name of 6-ethoxy-2,2,4-trimethyl-1H-quinoline;oxoiron (CID 67924358) is 6-ethoxy-2,2,4-trimethyl-1H-quinoline;oxoiron.
What is the SMILES notation for 6-ethoxy-2,2,4-trimethyl-1H-quinoline;oxoiron?
The canonical SMILES for 6-ethoxy-2,2,4-trimethyl-1H-quinoline;oxoiron is CCOc1ccc2c(c1)C(C)=CC(C)(C)N2.O=[Fe].
What is the InChIKey of 6-ethoxy-2,2,4-trimethyl-1H-quinoline;oxoiron?
The InChIKey is DPZUUPHOQIOWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO.Fe.O/c1-5-16-11-6-7-13-12(8-11)10(2)9-14(3,4)15-13;;/h6-9,15H,5H2,1-4H3;;.
What are the key properties of 6-ethoxy-2,2,4-trimethyl-1H-quinoline;oxoiron?
6-ethoxy-2,2,4-trimethyl-1H-quinoline;oxoiron has a molecular weight of 289.16 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-2,2,4-trimethyl-1H-quinoline;oxoiron is sourced from PubChem (CID 67924358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).