1-(4-ethoxy-3-methylphenyl)-4-[(4S)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]butane-1,4-dione

C22H25NO4 — CID 96580871

IUPAC1-(4-ethoxy-3-methylphenyl)-4-[(4S)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]butane-1,4-dione
SMILESCCOc1ccc(C(=O)CCC(=O)N2Cc3ccccc3[C@H](O)C2)cc1C
InChIInChI=1S/C22H25NO4/c1-3-27-21-10-8-16(12-15(21)2)19(24)9-11-22(26)23-13-17-6-4-5-7-18(17)20(25)14-23/h4-8,10,12,20,25H,3,9,11,13-14H2,1-2H3/t20-/m1/s1
InChIKeyAVQYSJVWWBDUHD-HXUWFJFHSA-N
MW367.45 g/mol
LogP3.43
Rot. Bonds6

About 1-(4-ethoxy-3-methylphenyl)-4-[(4S)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]butane-1,4-dione

1-(4-ethoxy-3-methylphenyl)-4-[(4S)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]butane-1,4-dione (PubChem CID 96580871) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is 1-(4-ethoxy-3-methylphenyl)-4-[(4S)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(4-ethoxy-3-methylphenyl)-4-[(4S)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]butane-1,4-dione
PubChem CID96580871
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Name1-(4-ethoxy-3-methylphenyl)-4-[(4S)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]butane-1,4-dione
SMILESCCOc1ccc(C(=O)CCC(=O)N2Cc3ccccc3[C@H](O)C2)cc1C
InChIInChI=1S/C22H25NO4/c1-3-27-21-10-8-16(12-15(21)2)19(24)9-11-22(26)23-13-17-6-4-5-7-18(17)20(25)14-23/h4-8,10,12,20,25H,3,9,11,13-14H2,1-2H3/t20-/m1/s1
InChIKeyAVQYSJVWWBDUHD-HXUWFJFHSA-N
XLogP3.43
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(4-ethoxy-3-methylphenyl)-4-[(4S)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]butane-1,4-dione 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

2-[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 120689256
1-(4-ethoxy-3-methylphenyl)-4-[(1R,5S)-10-oxo-3,9-diazabicyclo[3.3.2]decan-3-yl]butane-1,4-dione
CID 133266744
1-(3,4-dimethylphenyl)-4-[4-(2-ethoxyphenyl)piperazin-1-yl]butane-1,4-dione
CID 9069021
1-(4-ethoxy-3-methylphenyl)-4-(6-oxo-2,7-diazaspiro[4.5]decan-2-yl)butane-1,4-dione
CID 72867011
1-(4-ethoxy-3-methylphenyl)-4-[(5R)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]butane-1,4-dione
CID 97122224
1-(4-ethoxy-3-methylphenyl)-2-sulfanylethanone
CID 116829864
2-bromo-1-(4-ethoxy-3-methylphenyl)ethanone
CID 82482827
1-ethyl-4-[(4R)-4-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyridin-2-one
CID 96575454
1-[4-(4-ethoxy-3-methylbenzoyl)-1,4-diazepan-1-yl]pentan-1-one
CID 110806705
[4-(3-aminopropoxy)-3-chlorophenyl]-[(4S)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 125177872
1-(3,4-dimethylphenyl)-4-[3-(2-methoxyphenyl)-4-methylpiperazin-1-yl]butane-1,4-dione
CID 110631946
4-ethoxy-3-methyl-N-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]benzamide
CID 86938558

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxy-3-methylphenyl)-4-[(4S)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]butane-1,4-dione?
The IUPAC name of 1-(4-ethoxy-3-methylphenyl)-4-[(4S)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]butane-1,4-dione (CID 96580871) is 1-(4-ethoxy-3-methylphenyl)-4-[(4S)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]butane-1,4-dione.
What is the SMILES notation for 1-(4-ethoxy-3-methylphenyl)-4-[(4S)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]butane-1,4-dione?
The canonical SMILES for 1-(4-ethoxy-3-methylphenyl)-4-[(4S)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]butane-1,4-dione is CCOc1ccc(C(=O)CCC(=O)N2Cc3ccccc3[C@H](O)C2)cc1C.
What is the InChIKey of 1-(4-ethoxy-3-methylphenyl)-4-[(4S)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]butane-1,4-dione?
The InChIKey is AVQYSJVWWBDUHD-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H25NO4/c1-3-27-21-10-8-16(12-15(21)2)19(24)9-11-22(26)23-13-17-6-4-5-7-18(17)20(25)14-23/h4-8,10,12,20,25H,3,9,11,13-14H2,1-2H3/t20-/m1/s1.
What are the key properties of 1-(4-ethoxy-3-methylphenyl)-4-[(4S)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]butane-1,4-dione?
1-(4-ethoxy-3-methylphenyl)-4-[(4S)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]butane-1,4-dione has a molecular weight of 367.45 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxy-3-methylphenyl)-4-[(4S)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]butane-1,4-dione is sourced from PubChem (CID 96580871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).