[1-[(3-methoxyphenyl)methyl]-2,2,4-trimethylquinolin-6-yl] acetate

C22H25NO3 — CID 45484205

IUPAC[1-[(3-methoxyphenyl)methyl]-2,2,4-trimethylquinolin-6-yl] acetate
SMILESCOc1cccc(CN2c3ccc(OC(C)=O)cc3C(C)=CC2(C)C)c1
InChIInChI=1S/C22H25NO3/c1-15-13-22(3,4)23(14-17-7-6-8-18(11-17)25-5)21-10-9-19(12-20(15)21)26-16(2)24/h6-13H,14H2,1-5H3
InChIKeyYTJOLVKIQZHYFR-UHFFFAOYSA-N
MW351.45 g/mol
LogP4.82
Rot. Bonds4

About [1-[(3-methoxyphenyl)methyl]-2,2,4-trimethylquinolin-6-yl] acetate

[1-[(3-methoxyphenyl)methyl]-2,2,4-trimethylquinolin-6-yl] acetate (PubChem CID 45484205) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is [1-[(3-methoxyphenyl)methyl]-2,2,4-trimethylquinolin-6-yl] acetate.

Molecular Properties

Compound Name[1-[(3-methoxyphenyl)methyl]-2,2,4-trimethylquinolin-6-yl] acetate
PubChem CID45484205
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Name[1-[(3-methoxyphenyl)methyl]-2,2,4-trimethylquinolin-6-yl] acetate
SMILESCOc1cccc(CN2c3ccc(OC(C)=O)cc3C(C)=CC2(C)C)c1
InChIInChI=1S/C22H25NO3/c1-15-13-22(3,4)23(14-17-7-6-8-18(11-17)25-5)21-10-9-19(12-20(15)21)26-16(2)24/h6-13H,14H2,1-5H3
InChIKeyYTJOLVKIQZHYFR-UHFFFAOYSA-N
XLogP4.82
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethoxyquin
CID 3293
4-(4-Methoxyanilino)chromen-2-one
CID 804466
2(1H)-Quinolinone, 1-ethyl-6-methoxy-
CID 114297
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
ethyl 6-((ethoxycarbonyl)oxy)-2,2,4-trimethylquinoline-1(2H)-carboxylate
CID 660687
1,2-Dihydro-N-methyl-4-(4-phenoxybutoxy)quinolin-2-one
CID 42631142
7-[(3-Phenylamino-propylamino)-methyl]-chromen-2-one
CID 9818076
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

Frequently Asked Questions

What is the IUPAC name of [1-[(3-methoxyphenyl)methyl]-2,2,4-trimethylquinolin-6-yl] acetate?
The IUPAC name of [1-[(3-methoxyphenyl)methyl]-2,2,4-trimethylquinolin-6-yl] acetate (CID 45484205) is [1-[(3-methoxyphenyl)methyl]-2,2,4-trimethylquinolin-6-yl] acetate.
What is the SMILES notation for [1-[(3-methoxyphenyl)methyl]-2,2,4-trimethylquinolin-6-yl] acetate?
The canonical SMILES for [1-[(3-methoxyphenyl)methyl]-2,2,4-trimethylquinolin-6-yl] acetate is COc1cccc(CN2c3ccc(OC(C)=O)cc3C(C)=CC2(C)C)c1.
What is the InChIKey of [1-[(3-methoxyphenyl)methyl]-2,2,4-trimethylquinolin-6-yl] acetate?
The InChIKey is YTJOLVKIQZHYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3/c1-15-13-22(3,4)23(14-17-7-6-8-18(11-17)25-5)21-10-9-19(12-20(15)21)26-16(2)24/h6-13H,14H2,1-5H3.
What are the key properties of [1-[(3-methoxyphenyl)methyl]-2,2,4-trimethylquinolin-6-yl] acetate?
[1-[(3-methoxyphenyl)methyl]-2,2,4-trimethylquinolin-6-yl] acetate has a molecular weight of 351.45 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-methoxyphenyl)methyl]-2,2,4-trimethylquinolin-6-yl] acetate is sourced from PubChem (CID 45484205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).