2-[(3-butoxyphenoxy)methyl]-3-methyl-1H-quinolin-4-one

C21H23NO3 — CID 57399710

IUPAC2-[(3-butoxyphenoxy)methyl]-3-methyl-1H-quinolin-4-one
SMILESCCCCOc1cccc(OCc2[nH]c3ccccc3c(=O)c2C)c1
InChIInChI=1S/C21H23NO3/c1-3-4-12-24-16-8-7-9-17(13-16)25-14-20-15(2)21(23)18-10-5-6-11-19(18)22-20/h5-11,13H,3-4,12,14H2,1-2H3,(H,22,23)
InChIKeyOZGZYZKEQPEDDJ-UHFFFAOYSA-N
MW337.42 g/mol
LogP4.59
Rot. Bonds7

About 2-[(3-butoxyphenoxy)methyl]-3-methyl-1H-quinolin-4-one

2-[(3-butoxyphenoxy)methyl]-3-methyl-1H-quinolin-4-one (PubChem CID 57399710) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is 2-[(3-butoxyphenoxy)methyl]-3-methyl-1H-quinolin-4-one.

Molecular Properties

Compound Name2-[(3-butoxyphenoxy)methyl]-3-methyl-1H-quinolin-4-one
PubChem CID57399710
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name2-[(3-butoxyphenoxy)methyl]-3-methyl-1H-quinolin-4-one
SMILESCCCCOc1cccc(OCc2[nH]c3ccccc3c(=O)c2C)c1
InChIInChI=1S/C21H23NO3/c1-3-4-12-24-16-8-7-9-17(13-16)25-14-20-15(2)21(23)18-10-5-6-11-19(18)22-20/h5-11,13H,3-4,12,14H2,1-2H3,(H,22,23)
InChIKeyOZGZYZKEQPEDDJ-UHFFFAOYSA-N
XLogP4.59
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(3-butoxyphenoxy)methyl]-3-methyl-1H-quinolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-Methoxy-2-phenyl-4-quinolone
CID 124348
N-(2,4-dimethoxyphenyl)-4-methylbenzamide
CID 710605
6-Methyl-2-{[(3-phenoxypropyl)amino]methyl}quinolin-4-OL
CID 72901200
6-Ethoxy-2-methyl-4-quinolinol
CID 730934
2,2,4-Trimethyl-1,2-dihydroquinolin-6-yl 3,5-dimethoxybenzoate
CID 1346502
2-(4-Methoxyphenyl)-4-quinolinol
CID 9547801
3-(2,4-Dimethoxyanilino)-5-phenylcyclohex-2-en-1-one
CID 2859221
2-[2-(4-Methyl-2-oxo-2H-chromen-7-yloxy)-acetylamino]-benzoic acid
CID 1082766
N1-(2-methylphenyl)-2-[(2,2-dimethyl-4-oxo-3,4-dihydro-2H-chromen-7-yl)oxy]acetamide
CID 2728610
Naphthalene-1-one, 1,4-dihydro-2-hydroxy-4-(4-pentyloxyphenylimino)-
CID 630634
Stk021482
CID 2866969
6-Methoxy-2-(3-methoxy-phenyl)-1H-quinolin-4-one
CID 379510

Frequently Asked Questions

What is the IUPAC name of 2-[(3-butoxyphenoxy)methyl]-3-methyl-1H-quinolin-4-one?
The IUPAC name of 2-[(3-butoxyphenoxy)methyl]-3-methyl-1H-quinolin-4-one (CID 57399710) is 2-[(3-butoxyphenoxy)methyl]-3-methyl-1H-quinolin-4-one.
What is the SMILES notation for 2-[(3-butoxyphenoxy)methyl]-3-methyl-1H-quinolin-4-one?
The canonical SMILES for 2-[(3-butoxyphenoxy)methyl]-3-methyl-1H-quinolin-4-one is CCCCOc1cccc(OCc2[nH]c3ccccc3c(=O)c2C)c1.
What is the InChIKey of 2-[(3-butoxyphenoxy)methyl]-3-methyl-1H-quinolin-4-one?
The InChIKey is OZGZYZKEQPEDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3/c1-3-4-12-24-16-8-7-9-17(13-16)25-14-20-15(2)21(23)18-10-5-6-11-19(18)22-20/h5-11,13H,3-4,12,14H2,1-2H3,(H,22,23).
What are the key properties of 2-[(3-butoxyphenoxy)methyl]-3-methyl-1H-quinolin-4-one?
2-[(3-butoxyphenoxy)methyl]-3-methyl-1H-quinolin-4-one has a molecular weight of 337.42 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-butoxyphenoxy)methyl]-3-methyl-1H-quinolin-4-one is sourced from PubChem (CID 57399710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).