1-[2,2,4-trimethyl-6-(5,9,13-trimethyltetradeca-4,8,12-trienoxy)quinolin-1-yl]ethanone

C31H45NO2 — CID 54328898

IUPAC1-[2,2,4-trimethyl-6-(5,9,13-trimethyltetradeca-4,8,12-trienoxy)quinolin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(OCCCC=C(C)CCC=C(C)CCC=C(C)C)cc2C(C)=CC1(C)C
InChIInChI=1S/C31H45NO2/c1-23(2)13-11-15-25(4)17-12-16-24(3)14-9-10-20-34-28-18-19-30-29(21-28)26(5)22-31(7,8)32(30)27(6)33/h13-14,17-19,21-22H,9-12,15-16,20H2,1-8H3
InChIKeySWXXMOAXHDAFTF-UHFFFAOYSA-N
MW463.71 g/mol
LogP8.81
Rot. Bonds11

About 1-[2,2,4-trimethyl-6-(5,9,13-trimethyltetradeca-4,8,12-trienoxy)quinolin-1-yl]ethanone

1-[2,2,4-trimethyl-6-(5,9,13-trimethyltetradeca-4,8,12-trienoxy)quinolin-1-yl]ethanone (PubChem CID 54328898) has the molecular formula C31H45NO2 and a molecular weight of 463.71 g/mol. Its IUPAC name is 1-[2,2,4-trimethyl-6-(5,9,13-trimethyltetradeca-4,8,12-trienoxy)quinolin-1-yl]ethanone.

Molecular Properties

Compound Name1-[2,2,4-trimethyl-6-(5,9,13-trimethyltetradeca-4,8,12-trienoxy)quinolin-1-yl]ethanone
PubChem CID54328898
Molecular FormulaC31H45NO2
Molecular Weight463.71 g/mol
Exact Mass463.35
IUPAC Name1-[2,2,4-trimethyl-6-(5,9,13-trimethyltetradeca-4,8,12-trienoxy)quinolin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(OCCCC=C(C)CCC=C(C)CCC=C(C)C)cc2C(C)=CC1(C)C
InChIInChI=1S/C31H45NO2/c1-23(2)13-11-15-25(4)17-12-16-24(3)14-9-10-20-34-28-18-19-30-29(21-28)26(5)22-31(7,8)32(30)27(6)33/h13-14,17-19,21-22H,9-12,15-16,20H2,1-8H3
InChIKeySWXXMOAXHDAFTF-UHFFFAOYSA-N
XLogP8.81
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.71
LogP ≤ 58.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[2,2,4-trimethyl-6-(5,9,13-trimethyltetradeca-4,8,12-trienoxy)quinolin-1-yl]ethanone with MolForge

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Related Compounds

6-(1,2,2,4-tetramethylquinolin-6-yl)oxyhexanoic acid
CID 162352185
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
6-ethoxy-1-(4-methoxyphenyl)-2,2,4-trimethylquinoline
CID 139670132
[2-(ethoxycarbonylamino)-2-oxoethyl]-[2-(6-ethoxy-2,2,4-trimethylquinolin-1-yl)-2-oxoethyl]-ethylazanium
CID 8905045
1-(6-ethoxy-2,2,4-trimethylquinolin-1-yl)-2-[(3-methoxyphenyl)methyl-methylamino]ethanone
CID 39895245
1-(6-ethoxy-2,2,4-trimethylquinolin-1-yl)-2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]ethanone
CID 26496510
2-[(6E,10E,14E)-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraenoxy]phenazine
CID 5281992
1-[2-(7-ethoxy-2,2,4-trimethylquinolin-1-yl)-2-oxoethyl]pyrrolidine-2,5-dione
CID 649182
(6E,10E,15E)-2,6,10,16,20-pentamethylhenicosa-2,6,10,15,19-pentaene
CID 58662859
5,9,13-trimethyltetradeca-4,8,12-trienyl 3-methylbenzenesulfonate
CID 57270588
2-[(2E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaenoxy]phenazine
CID 129320347

Frequently Asked Questions

What is the IUPAC name of 1-[2,2,4-trimethyl-6-(5,9,13-trimethyltetradeca-4,8,12-trienoxy)quinolin-1-yl]ethanone?
The IUPAC name of 1-[2,2,4-trimethyl-6-(5,9,13-trimethyltetradeca-4,8,12-trienoxy)quinolin-1-yl]ethanone (CID 54328898) is 1-[2,2,4-trimethyl-6-(5,9,13-trimethyltetradeca-4,8,12-trienoxy)quinolin-1-yl]ethanone.
What is the SMILES notation for 1-[2,2,4-trimethyl-6-(5,9,13-trimethyltetradeca-4,8,12-trienoxy)quinolin-1-yl]ethanone?
The canonical SMILES for 1-[2,2,4-trimethyl-6-(5,9,13-trimethyltetradeca-4,8,12-trienoxy)quinolin-1-yl]ethanone is CC(=O)N1c2ccc(OCCCC=C(C)CCC=C(C)CCC=C(C)C)cc2C(C)=CC1(C)C.
What is the InChIKey of 1-[2,2,4-trimethyl-6-(5,9,13-trimethyltetradeca-4,8,12-trienoxy)quinolin-1-yl]ethanone?
The InChIKey is SWXXMOAXHDAFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45NO2/c1-23(2)13-11-15-25(4)17-12-16-24(3)14-9-10-20-34-28-18-19-30-29(21-28)26(5)22-31(7,8)32(30)27(6)33/h13-14,17-19,21-22H,9-12,15-16,20H2,1-8H3.
What are the key properties of 1-[2,2,4-trimethyl-6-(5,9,13-trimethyltetradeca-4,8,12-trienoxy)quinolin-1-yl]ethanone?
1-[2,2,4-trimethyl-6-(5,9,13-trimethyltetradeca-4,8,12-trienoxy)quinolin-1-yl]ethanone has a molecular weight of 463.71 g/mol, XLogP of 8.81, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,2,4-trimethyl-6-(5,9,13-trimethyltetradeca-4,8,12-trienoxy)quinolin-1-yl]ethanone is sourced from PubChem (CID 54328898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).