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

C23H22ClNO3 — CID 40645088

IUPAC(4S,7S)-7-(2-chlorophenyl)-4-(2-ethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
SMILESCCOc1ccccc1[C@@H]1CC(=O)NC2=C1C(=O)C[C@@H](c1ccccc1Cl)C2
InChIInChI=1S/C23H22ClNO3/c1-2-28-21-10-6-4-8-16(21)17-13-22(27)25-19-11-14(12-20(26)23(17)19)15-7-3-5-9-18(15)24/h3-10,14,17H,2,11-13H2,1H3,(H,25,27)/t14-,17-/m0/s1
InChIKeyYXPCUTASEUXWOE-YOEHRIQHSA-N
MW395.89 g/mol
LogP4.74
Rot. Bonds4

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

(4S,7S)-7-(2-chlorophenyl)-4-(2-ethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione (PubChem CID 40645088) has the molecular formula C23H22ClNO3 and a molecular weight of 395.89 g/mol. Its IUPAC name is (4S,7S)-7-(2-chlorophenyl)-4-(2-ethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione.

Molecular Properties

Compound Name(4S,7S)-7-(2-chlorophenyl)-4-(2-ethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
PubChem CID40645088
Molecular FormulaC23H22ClNO3
Molecular Weight395.89 g/mol
Exact Mass395.13
IUPAC Name(4S,7S)-7-(2-chlorophenyl)-4-(2-ethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
SMILESCCOc1ccccc1[C@@H]1CC(=O)NC2=C1C(=O)C[C@@H](c1ccccc1Cl)C2
InChIInChI=1S/C23H22ClNO3/c1-2-28-21-10-6-4-8-16(21)17-13-22(27)25-19-11-14(12-20(26)23(17)19)15-7-3-5-9-18(15)24/h3-10,14,17H,2,11-13H2,1H3,(H,25,27)/t14-,17-/m0/s1
InChIKeyYXPCUTASEUXWOE-YOEHRIQHSA-N
XLogP4.74
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

(4S,7S)-7-(2-chlorophenyl)-4-(2-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 40645080
(4R,7S)-4-(2-ethoxyphenyl)-7-(4-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 40645169
(4R,7R)-7-(2-chlorophenyl)-4-(2,3-dimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 40645131
(4S,7R)-7-(2-chlorophenyl)-4-(2-methylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 40645102
7-(3,4-dimethoxyphenyl)-4-(2-ethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17060644
7-(2-chlorophenyl)-4-(4-ethylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17060657
7-(2-chlorophenyl)-4-(2-fluorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17060707
9-(2-chlorophenyl)-6-(2-propoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17061301
(4S,7S)-7-(4-methylphenyl)-4-(2-phenylmethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 27136335
(4S,7R)-7-(2,5-dimethoxyphenyl)-4-(2-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7413057
4-(2-chlorophenyl)-7-(3-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17062026
(4S,7R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-(2-chlorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 41123691

Frequently Asked Questions

What is the IUPAC name of (4S,7S)-7-(2-chlorophenyl)-4-(2-ethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The IUPAC name of (4S,7S)-7-(2-chlorophenyl)-4-(2-ethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione (CID 40645088) is (4S,7S)-7-(2-chlorophenyl)-4-(2-ethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione.
What is the SMILES notation for (4S,7S)-7-(2-chlorophenyl)-4-(2-ethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The canonical SMILES for (4S,7S)-7-(2-chlorophenyl)-4-(2-ethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione is CCOc1ccccc1[C@@H]1CC(=O)NC2=C1C(=O)C[C@@H](c1ccccc1Cl)C2.
What is the InChIKey of (4S,7S)-7-(2-chlorophenyl)-4-(2-ethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The InChIKey is YXPCUTASEUXWOE-YOEHRIQHSA-N. The full InChI is InChI=1S/C23H22ClNO3/c1-2-28-21-10-6-4-8-16(21)17-13-22(27)25-19-11-14(12-20(26)23(17)19)15-7-3-5-9-18(15)24/h3-10,14,17H,2,11-13H2,1H3,(H,25,27)/t14-,17-/m0/s1.
What are the key properties of (4S,7S)-7-(2-chlorophenyl)-4-(2-ethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
(4S,7S)-7-(2-chlorophenyl)-4-(2-ethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione has a molecular weight of 395.89 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S)-7-(2-chlorophenyl)-4-(2-ethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione is sourced from PubChem (CID 40645088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).