(4S)-4-(3,4-diethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione

C19H23NO4 — CID 7413516

IUPAC(4S)-4-(3,4-diethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
SMILESCCOc1ccc([C@@H]2CC(=O)NC3=C2C(=O)CCC3)cc1OCC
InChIInChI=1S/C19H23NO4/c1-3-23-16-9-8-12(10-17(16)24-4-2)13-11-18(22)20-14-6-5-7-15(21)19(13)14/h8-10,13H,3-7,11H2,1-2H3,(H,20,22)/t13-/m0/s1
InChIKeyWJKWQLXCTIOPAT-ZDUSSCGKSA-N
MW329.40 g/mol
LogP3.09
Rot. Bonds5

About (4S)-4-(3,4-diethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione

(4S)-4-(3,4-diethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione (PubChem CID 7413516) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is (4S)-4-(3,4-diethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione.

Molecular Properties

Compound Name(4S)-4-(3,4-diethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
PubChem CID7413516
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Name(4S)-4-(3,4-diethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
SMILESCCOc1ccc([C@@H]2CC(=O)NC3=C2C(=O)CCC3)cc1OCC
InChIInChI=1S/C19H23NO4/c1-3-23-16-9-8-12(10-17(16)24-4-2)13-11-18(22)20-14-6-5-7-15(21)19(13)14/h8-10,13H,3-7,11H2,1-2H3,(H,20,22)/t13-/m0/s1
InChIKeyWJKWQLXCTIOPAT-ZDUSSCGKSA-N
XLogP3.09
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4S)-4-(3,4-diethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione with MolForge

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Related Compounds

(4R)-4-(3-ethoxy-4-propan-2-yloxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7413515
(4R)-4-(3,4-diethoxyphenyl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione
CID 7413502
4-(4-ethylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 6621513
4-(3,4-diethoxyphenyl)-7-(4-propan-2-yloxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17062707
9-(3-ethoxy-4-prop-2-ynoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
CID 2920487
4-(3-bromo-4-methoxyphenyl)-7-(4-ethoxy-3-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17063806
7-(4-ethoxy-3-methoxyphenyl)-4-(4-methylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17061756
7-(4-ethoxy-3-methoxyphenyl)-4-(3-hydroxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17061170
4-(4-tert-butylphenyl)-7-(4-ethoxy-3-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17062545
4-(3-bromo-4-fluorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 3244116
4-(3-ethoxy-4-hydroxyphenyl)-1,3,4,6,7,8-hexahydroquinazoline-2,5-dione
CID 23968011
4-[4-(trifluoromethyl)phenyl]-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 5295281

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3,4-diethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The IUPAC name of (4S)-4-(3,4-diethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione (CID 7413516) is (4S)-4-(3,4-diethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione.
What is the SMILES notation for (4S)-4-(3,4-diethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The canonical SMILES for (4S)-4-(3,4-diethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione is CCOc1ccc([C@@H]2CC(=O)NC3=C2C(=O)CCC3)cc1OCC.
What is the InChIKey of (4S)-4-(3,4-diethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The InChIKey is WJKWQLXCTIOPAT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H23NO4/c1-3-23-16-9-8-12(10-17(16)24-4-2)13-11-18(22)20-14-6-5-7-15(21)19(13)14/h8-10,13H,3-7,11H2,1-2H3,(H,20,22)/t13-/m0/s1.
What are the key properties of (4S)-4-(3,4-diethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
(4S)-4-(3,4-diethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione has a molecular weight of 329.40 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(3,4-diethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione is sourced from PubChem (CID 7413516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).