[1-[(4-tert-butylphenyl)methyl]-2,2,4-trimethylquinolin-6-yl] acetate

C25H31NO2 — CID 45484246

IUPAC[1-[(4-tert-butylphenyl)methyl]-2,2,4-trimethylquinolin-6-yl] acetate
SMILESCC(=O)Oc1ccc2c(c1)C(C)=CC(C)(C)N2Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C25H31NO2/c1-17-15-25(6,7)26(16-19-8-10-20(11-9-19)24(3,4)5)23-13-12-21(14-22(17)23)28-18(2)27/h8-15H,16H2,1-7H3
InChIKeyWGDOMFRIBQWJFG-UHFFFAOYSA-N
MW377.53 g/mol
LogP6.11
Rot. Bonds3

About [1-[(4-tert-butylphenyl)methyl]-2,2,4-trimethylquinolin-6-yl] acetate

[1-[(4-tert-butylphenyl)methyl]-2,2,4-trimethylquinolin-6-yl] acetate (PubChem CID 45484246) has the molecular formula C25H31NO2 and a molecular weight of 377.53 g/mol. Its IUPAC name is [1-[(4-tert-butylphenyl)methyl]-2,2,4-trimethylquinolin-6-yl] acetate.

Molecular Properties

Compound Name[1-[(4-tert-butylphenyl)methyl]-2,2,4-trimethylquinolin-6-yl] acetate
PubChem CID45484246
Molecular FormulaC25H31NO2
Molecular Weight377.53 g/mol
Exact Mass377.24
IUPAC Name[1-[(4-tert-butylphenyl)methyl]-2,2,4-trimethylquinolin-6-yl] acetate
SMILESCC(=O)Oc1ccc2c(c1)C(C)=CC(C)(C)N2Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C25H31NO2/c1-17-15-25(6,7)26(16-19-8-10-20(11-9-19)24(3,4)5)23-13-12-21(14-22(17)23)28-18(2)27/h8-15H,16H2,1-7H3
InChIKeyWGDOMFRIBQWJFG-UHFFFAOYSA-N
XLogP6.11
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.53
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-{[ethyl(phenyl)amino]methyl}-7-methyl-2H-chromen-2-one
CID 6462220
4-{[(4-Ethoxy-phenyl)-methyl-amino]-methyl}-6-methoxy-chromen-2-one
CID 6485176
6-ethoxy-4-{[(4-ethoxyphenyl)(methyl)amino]methyl}-2H-chromen-2-one
CID 23606545
7-(4-Phenyl-piperazin-1-ylmethyl)-chromen-2-one
CID 9883552
7-[4-(4-Methoxy-phenyl)-piperazin-1-ylmethyl]-chromen-2-one
CID 9884771
7-(4-m-Tolyl-piperazin-1-ylmethyl)-chromen-2-one
CID 9905720
7-[4-(4-tert-Butyl-phenyl)-piperazin-1-ylmethyl]-chromen-2-one
CID 9929581
7-(4-p-Tolyl-piperazin-1-ylmethyl)-chromen-2-one
CID 9949554
7-(4-o-Tolyl-piperazin-1-ylmethyl)-chromen-2-one
CID 10854185
spiro[1H-quinoline-2,1'-cyclohexane]-6-yl 2,2-dimethylpropanoate
CID 44385113
4-(2,3-Dihydroindol-1-ylmethyl)-7-ethyl-1-benzopyran-2-one
CID 2088448
4-(3,4-dihydro-2H-quinolin-1-ylmethyl)-7,8-dimethylchromen-2-one
CID 2161899

Frequently Asked Questions

What is the IUPAC name of [1-[(4-tert-butylphenyl)methyl]-2,2,4-trimethylquinolin-6-yl] acetate?
The IUPAC name of [1-[(4-tert-butylphenyl)methyl]-2,2,4-trimethylquinolin-6-yl] acetate (CID 45484246) is [1-[(4-tert-butylphenyl)methyl]-2,2,4-trimethylquinolin-6-yl] acetate.
What is the SMILES notation for [1-[(4-tert-butylphenyl)methyl]-2,2,4-trimethylquinolin-6-yl] acetate?
The canonical SMILES for [1-[(4-tert-butylphenyl)methyl]-2,2,4-trimethylquinolin-6-yl] acetate is CC(=O)Oc1ccc2c(c1)C(C)=CC(C)(C)N2Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of [1-[(4-tert-butylphenyl)methyl]-2,2,4-trimethylquinolin-6-yl] acetate?
The InChIKey is WGDOMFRIBQWJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO2/c1-17-15-25(6,7)26(16-19-8-10-20(11-9-19)24(3,4)5)23-13-12-21(14-22(17)23)28-18(2)27/h8-15H,16H2,1-7H3.
What are the key properties of [1-[(4-tert-butylphenyl)methyl]-2,2,4-trimethylquinolin-6-yl] acetate?
[1-[(4-tert-butylphenyl)methyl]-2,2,4-trimethylquinolin-6-yl] acetate has a molecular weight of 377.53 g/mol, XLogP of 6.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-tert-butylphenyl)methyl]-2,2,4-trimethylquinolin-6-yl] acetate is sourced from PubChem (CID 45484246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).