3-(2-ethylphenyl)-7-(2-hydroxy-4-methoxybutoxy)-1-(3-hydroxypropyl)-4a,8a-dihydroquinolin-2-one

C25H33NO5 — CID 155014101

IUPAC3-(2-ethylphenyl)-7-(2-hydroxy-4-methoxybutoxy)-1-(3-hydroxypropyl)-4a,8a-dihydroquinolin-2-one
SMILESCCc1ccccc1C1=CC2C=CC(OCC(O)CCOC)=CC2N(CCCO)C1=O
InChIInChI=1S/C25H33NO5/c1-3-18-7-4-5-8-22(18)23-15-19-9-10-21(31-17-20(28)11-14-30-2)16-24(19)26(25(23)29)12-6-13-27/h4-5,7-10,15-16,19-20,24,27-28H,3,6,11-14,17H2,1-2H3
InChIKeyXQJMTPKXLIEOOT-UHFFFAOYSA-N
MW427.54 g/mol
LogP2.71
Rot. Bonds11

About 3-(2-ethylphenyl)-7-(2-hydroxy-4-methoxybutoxy)-1-(3-hydroxypropyl)-4a,8a-dihydroquinolin-2-one

3-(2-ethylphenyl)-7-(2-hydroxy-4-methoxybutoxy)-1-(3-hydroxypropyl)-4a,8a-dihydroquinolin-2-one (PubChem CID 155014101) has the molecular formula C25H33NO5 and a molecular weight of 427.54 g/mol. Its IUPAC name is 3-(2-ethylphenyl)-7-(2-hydroxy-4-methoxybutoxy)-1-(3-hydroxypropyl)-4a,8a-dihydroquinolin-2-one.

Molecular Properties

Compound Name3-(2-ethylphenyl)-7-(2-hydroxy-4-methoxybutoxy)-1-(3-hydroxypropyl)-4a,8a-dihydroquinolin-2-one
PubChem CID155014101
Molecular FormulaC25H33NO5
Molecular Weight427.54 g/mol
Exact Mass427.24
IUPAC Name3-(2-ethylphenyl)-7-(2-hydroxy-4-methoxybutoxy)-1-(3-hydroxypropyl)-4a,8a-dihydroquinolin-2-one
SMILESCCc1ccccc1C1=CC2C=CC(OCC(O)CCOC)=CC2N(CCCO)C1=O
InChIInChI=1S/C25H33NO5/c1-3-18-7-4-5-8-22(18)23-15-19-9-10-21(31-17-20(28)11-14-30-2)16-24(19)26(25(23)29)12-6-13-27/h4-5,7-10,15-16,19-20,24,27-28H,3,6,11-14,17H2,1-2H3
InChIKeyXQJMTPKXLIEOOT-UHFFFAOYSA-N
XLogP2.71
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.54
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-(2-ethylphenyl)-7-(2-hydroxy-4-methoxybutoxy)-1-(3-hydroxypropyl)-4a,8a-dihydroquinolin-2-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

3-[2-ethyl-4-(3-hydroxypropoxy)phenyl]-7-[2-hydroxy-4-(3-methylbutan-2-yloxy)butoxy]-4a,8a-dihydrothiochromen-2-one
CID 155014097
7-(5,6-dihydroxy-10-methylundec-10-enoxy)-3-phenyl-4a,8a-dihydrochromen-2-one;7-(2-hydroxy-6-methylhept-6-enoxy)-3-[4-(5-hydroxypentoxy)phenyl]-4a,8a-dihydrochromen-2-one
CID 160544849
4-methoxy-1-(2-methoxyphenoxy)butan-2-ol
CID 117236738
[5-hydroxy-6-[(2-oxo-3-phenyl-4a,8a-dihydrothiochromen-7-yl)oxy]hexyl] prop-2-enimidate
CID 163549740
1-(2-bromophenoxy)-4-methoxybutan-2-ol
CID 117236731
2-(3-hydroxy-4-methoxybutyl)-3,4-dihydroisoquinolin-1-one
CID 114163555
7-[6-(aminomethyl)-2-hydroxy-6-methyloctoxy]-3-[4-(3,4-dihydroxyhexoxy)phenyl]-4a,8a-dihydrochromen-2-one
CID 166723667
4-methoxy-1-(3-methylphenoxy)butan-2-ol
CID 117236744
2-[1-(3,4-diethylphenyl)-3-methoxypropyl]isoindole-1,3-dione
CID 21460544
1-(4-bromophenoxy)-4-methoxybutan-2-ol
CID 117236778
(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methoxybutanoic acid
CID 102042590
biphenylene;2-methoxyethanol
CID 69005385

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylphenyl)-7-(2-hydroxy-4-methoxybutoxy)-1-(3-hydroxypropyl)-4a,8a-dihydroquinolin-2-one?
The IUPAC name of 3-(2-ethylphenyl)-7-(2-hydroxy-4-methoxybutoxy)-1-(3-hydroxypropyl)-4a,8a-dihydroquinolin-2-one (CID 155014101) is 3-(2-ethylphenyl)-7-(2-hydroxy-4-methoxybutoxy)-1-(3-hydroxypropyl)-4a,8a-dihydroquinolin-2-one.
What is the SMILES notation for 3-(2-ethylphenyl)-7-(2-hydroxy-4-methoxybutoxy)-1-(3-hydroxypropyl)-4a,8a-dihydroquinolin-2-one?
The canonical SMILES for 3-(2-ethylphenyl)-7-(2-hydroxy-4-methoxybutoxy)-1-(3-hydroxypropyl)-4a,8a-dihydroquinolin-2-one is CCc1ccccc1C1=CC2C=CC(OCC(O)CCOC)=CC2N(CCCO)C1=O.
What is the InChIKey of 3-(2-ethylphenyl)-7-(2-hydroxy-4-methoxybutoxy)-1-(3-hydroxypropyl)-4a,8a-dihydroquinolin-2-one?
The InChIKey is XQJMTPKXLIEOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO5/c1-3-18-7-4-5-8-22(18)23-15-19-9-10-21(31-17-20(28)11-14-30-2)16-24(19)26(25(23)29)12-6-13-27/h4-5,7-10,15-16,19-20,24,27-28H,3,6,11-14,17H2,1-2H3.
What are the key properties of 3-(2-ethylphenyl)-7-(2-hydroxy-4-methoxybutoxy)-1-(3-hydroxypropyl)-4a,8a-dihydroquinolin-2-one?
3-(2-ethylphenyl)-7-(2-hydroxy-4-methoxybutoxy)-1-(3-hydroxypropyl)-4a,8a-dihydroquinolin-2-one has a molecular weight of 427.54 g/mol, XLogP of 2.71, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylphenyl)-7-(2-hydroxy-4-methoxybutoxy)-1-(3-hydroxypropyl)-4a,8a-dihydroquinolin-2-one is sourced from PubChem (CID 155014101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).