2-[3-cyano-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyethyl acetate

C25H26N2O3 — CID 68830320

IUPAC2-[3-cyano-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyethyl acetate
SMILESCC(=O)OCCOc1ccc2nc(CC(C)C)c(C#N)c(-c3ccc(C)cc3)c2c1
InChIInChI=1S/C25H26N2O3/c1-16(2)13-24-22(15-26)25(19-7-5-17(3)6-8-19)21-14-20(9-10-23(21)27-24)30-12-11-29-18(4)28/h5-10,14,16H,11-13H2,1-4H3
InChIKeyWZFYHJQWYRXKAT-UHFFFAOYSA-N
MW402.49 g/mol
LogP5.22
Rot. Bonds7

About 2-[3-cyano-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyethyl acetate

2-[3-cyano-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyethyl acetate (PubChem CID 68830320) has the molecular formula C25H26N2O3 and a molecular weight of 402.49 g/mol. Its IUPAC name is 2-[3-cyano-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyethyl acetate.

Molecular Properties

Compound Name2-[3-cyano-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyethyl acetate
PubChem CID68830320
Molecular FormulaC25H26N2O3
Molecular Weight402.49 g/mol
Exact Mass402.19
IUPAC Name2-[3-cyano-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyethyl acetate
SMILESCC(=O)OCCOc1ccc2nc(CC(C)C)c(C#N)c(-c3ccc(C)cc3)c2c1
InChIInChI=1S/C25H26N2O3/c1-16(2)13-24-22(15-26)25(19-7-5-17(3)6-8-19)21-14-20(9-10-23(21)27-24)30-12-11-29-18(4)28/h5-10,14,16H,11-13H2,1-4H3
InChIKeyWZFYHJQWYRXKAT-UHFFFAOYSA-N
XLogP5.22
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.49
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-cyano-4-(4-fluorophenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyacetamide
CID 68830062
4-(4-methylphenyl)-6-[(2-methylpropan-2-yl)oxy]-2-(2-methylpropyl)quinoline-3-carbonitrile
CID 51050452
2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyethyl ethaneperoxoate
CID 87715905
(2E,4E)-5-[3-cyano-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]penta-2,4-dienoic acid
CID 87592910
[6-(cyanomethoxy)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-3-yl]methylcarbamic acid
CID 68834233
2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyacetic acid;dihydrochloride
CID 68828690
methyl 2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyacetate;dihydrochloride
CID 90664828
2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxypropanamide
CID 91246603
2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxy-N-methylacetamide;dihydrochloride
CID 68830038
(4-methylphenyl)sulfonyl 2-[2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyethoxy]acetate
CID 87590892
2-[3-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyacetonitrile
CID 69154155
[6-(4-amino-4-oxobutoxy)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-3-yl]methyl N-tert-butylcarbamate
CID 91370597

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyethyl acetate?
The IUPAC name of 2-[3-cyano-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyethyl acetate (CID 68830320) is 2-[3-cyano-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyethyl acetate.
What is the SMILES notation for 2-[3-cyano-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyethyl acetate?
The canonical SMILES for 2-[3-cyano-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyethyl acetate is CC(=O)OCCOc1ccc2nc(CC(C)C)c(C#N)c(-c3ccc(C)cc3)c2c1.
What is the InChIKey of 2-[3-cyano-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyethyl acetate?
The InChIKey is WZFYHJQWYRXKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3/c1-16(2)13-24-22(15-26)25(19-7-5-17(3)6-8-19)21-14-20(9-10-23(21)27-24)30-12-11-29-18(4)28/h5-10,14,16H,11-13H2,1-4H3.
What are the key properties of 2-[3-cyano-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyethyl acetate?
2-[3-cyano-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyethyl acetate has a molecular weight of 402.49 g/mol, XLogP of 5.22, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyethyl acetate is sourced from PubChem (CID 68830320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).