2-tert-butyl-4-methoxyphenol;6-ethoxy-2,2,4-trimethyl-1H-quinoline

C25H35NO3 — CID 174821422

IUPAC2-tert-butyl-4-methoxyphenol;6-ethoxy-2,2,4-trimethyl-1H-quinoline
SMILESCCOc1ccc2c(c1)C(C)=CC(C)(C)N2.COc1ccc(O)c(C(C)(C)C)c1
InChIInChI=1S/C14H19NO.C11H16O2/c1-5-16-11-6-7-13-12(8-11)10(2)9-14(3,4)15-13;1-11(2,3)9-7-8(13-4)5-6-10(9)12/h6-9,15H,5H2,1-4H3;5-7,12H,1-4H3
InChIKeyOTVJMZAUUVOPJT-UHFFFAOYSA-N
MW397.56 g/mol
LogP6.39
Rot. Bonds3

About 2-tert-butyl-4-methoxyphenol;6-ethoxy-2,2,4-trimethyl-1H-quinoline

2-tert-butyl-4-methoxyphenol;6-ethoxy-2,2,4-trimethyl-1H-quinoline (PubChem CID 174821422) has the molecular formula C25H35NO3 and a molecular weight of 397.56 g/mol. Its IUPAC name is 2-tert-butyl-4-methoxyphenol;6-ethoxy-2,2,4-trimethyl-1H-quinoline.

Molecular Properties

Compound Name2-tert-butyl-4-methoxyphenol;6-ethoxy-2,2,4-trimethyl-1H-quinoline
PubChem CID174821422
Molecular FormulaC25H35NO3
Molecular Weight397.56 g/mol
Exact Mass397.26
IUPAC Name2-tert-butyl-4-methoxyphenol;6-ethoxy-2,2,4-trimethyl-1H-quinoline
SMILESCCOc1ccc2c(c1)C(C)=CC(C)(C)N2.COc1ccc(O)c(C(C)(C)C)c1
InChIInChI=1S/C14H19NO.C11H16O2/c1-5-16-11-6-7-13-12(8-11)10(2)9-14(3,4)15-13;1-11(2,3)9-7-8(13-4)5-6-10(9)12/h6-9,15H,5H2,1-4H3;5-7,12H,1-4H3
InChIKeyOTVJMZAUUVOPJT-UHFFFAOYSA-N
XLogP6.39
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.56
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-ethoxy-2,2,4-trimethyl-1H-quinoline;oxoiron
CID 67924358
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
7-methoxy-2,2,4-trimethyl-1H-quinoline
CID 643478
2-tert-butyl-4-methoxyphenol;ethane
CID 91123159
6-[(2-methoxyphenyl)methoxy]-2,2,4-trimethyl-1H-quinoline
CID 45484204
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
2-tert-butyl-4-(4-ethoxyphenoxy)phenol
CID 21466161
6-ethoxy-2,2,4-trimethyl-1H-quinoline;6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylic acid
CID 122516802
1-ethyl-2,2,4-trimethylquinolin-7-ol;7-methoxy-2,2,4-trimethyl-1H-quinoline
CID 160805076
2-[5-(hydroxymethyl)-2,2,4-trimethyl-1H-quinolin-6-yl]-4-(methoxymethoxy)phenol
CID 58026911

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-methoxyphenol;6-ethoxy-2,2,4-trimethyl-1H-quinoline?
The IUPAC name of 2-tert-butyl-4-methoxyphenol;6-ethoxy-2,2,4-trimethyl-1H-quinoline (CID 174821422) is 2-tert-butyl-4-methoxyphenol;6-ethoxy-2,2,4-trimethyl-1H-quinoline.
What is the SMILES notation for 2-tert-butyl-4-methoxyphenol;6-ethoxy-2,2,4-trimethyl-1H-quinoline?
The canonical SMILES for 2-tert-butyl-4-methoxyphenol;6-ethoxy-2,2,4-trimethyl-1H-quinoline is CCOc1ccc2c(c1)C(C)=CC(C)(C)N2.COc1ccc(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-tert-butyl-4-methoxyphenol;6-ethoxy-2,2,4-trimethyl-1H-quinoline?
The InChIKey is OTVJMZAUUVOPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO.C11H16O2/c1-5-16-11-6-7-13-12(8-11)10(2)9-14(3,4)15-13;1-11(2,3)9-7-8(13-4)5-6-10(9)12/h6-9,15H,5H2,1-4H3;5-7,12H,1-4H3.
What are the key properties of 2-tert-butyl-4-methoxyphenol;6-ethoxy-2,2,4-trimethyl-1H-quinoline?
2-tert-butyl-4-methoxyphenol;6-ethoxy-2,2,4-trimethyl-1H-quinoline has a molecular weight of 397.56 g/mol, XLogP of 6.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-methoxyphenol;6-ethoxy-2,2,4-trimethyl-1H-quinoline is sourced from PubChem (CID 174821422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).