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

C22H20ClNO3 — CID 40645080

IUPAC(4S,7S)-7-(2-chlorophenyl)-4-(2-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
SMILESCOc1ccccc1[C@@H]1CC(=O)NC2=C1C(=O)C[C@@H](c1ccccc1Cl)C2
InChIInChI=1S/C22H20ClNO3/c1-27-20-9-5-3-7-15(20)16-12-21(26)24-18-10-13(11-19(25)22(16)18)14-6-2-4-8-17(14)23/h2-9,13,16H,10-12H2,1H3,(H,24,26)/t13-,16-/m0/s1
InChIKeyYSZDTRPWHZUCRA-BBRMVZONSA-N
MW381.86 g/mol
LogP4.35
Rot. Bonds3

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

(4S,7S)-7-(2-chlorophenyl)-4-(2-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione (PubChem CID 40645080) has the molecular formula C22H20ClNO3 and a molecular weight of 381.86 g/mol. Its IUPAC name is (4S,7S)-7-(2-chlorophenyl)-4-(2-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione.

Molecular Properties

Compound Name(4S,7S)-7-(2-chlorophenyl)-4-(2-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
PubChem CID40645080
Molecular FormulaC22H20ClNO3
Molecular Weight381.86 g/mol
Exact Mass381.11
IUPAC Name(4S,7S)-7-(2-chlorophenyl)-4-(2-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
SMILESCOc1ccccc1[C@@H]1CC(=O)NC2=C1C(=O)C[C@@H](c1ccccc1Cl)C2
InChIInChI=1S/C22H20ClNO3/c1-27-20-9-5-3-7-15(20)16-12-21(26)24-18-10-13(11-19(25)22(16)18)14-6-2-4-8-17(14)23/h2-9,13,16H,10-12H2,1H3,(H,24,26)/t13-,16-/m0/s1
InChIKeyYSZDTRPWHZUCRA-BBRMVZONSA-N
XLogP4.35
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.86
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

(4R,7R)-7-(2-chlorophenyl)-4-(2,3-dimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 40645131
(4S,7S)-7-(2-chlorophenyl)-4-(2-ethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 40645088
(4S,7R)-7-(2-chlorophenyl)-4-(2-methylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 40645102
(4S,7R)-7-(2,5-dimethoxyphenyl)-4-(2-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7413057
7-(2-chlorophenyl)-4-(2-fluorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17060707
(4S,7R)-4-(2-methoxyphenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7269192
(4S,7R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-(2-chlorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 41123691
4-(2-chlorophenyl)-7-(3-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17062026
7-(2-chlorophenyl)-4-(4-ethylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17060657
(4R,7S)-7-(2,5-dimethoxyphenyl)-4-(2-methylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7414062
(4S,7R)-7-(2,5-dimethoxyphenyl)-4-(2-methylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7414055
(4S,7R)-7-(2,5-dimethoxyphenyl)-4-(2-fluorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7443701

Frequently Asked Questions

What is the IUPAC name of (4S,7S)-7-(2-chlorophenyl)-4-(2-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The IUPAC name of (4S,7S)-7-(2-chlorophenyl)-4-(2-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione (CID 40645080) is (4S,7S)-7-(2-chlorophenyl)-4-(2-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione.
What is the SMILES notation for (4S,7S)-7-(2-chlorophenyl)-4-(2-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The canonical SMILES for (4S,7S)-7-(2-chlorophenyl)-4-(2-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione is COc1ccccc1[C@@H]1CC(=O)NC2=C1C(=O)C[C@@H](c1ccccc1Cl)C2.
What is the InChIKey of (4S,7S)-7-(2-chlorophenyl)-4-(2-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The InChIKey is YSZDTRPWHZUCRA-BBRMVZONSA-N. The full InChI is InChI=1S/C22H20ClNO3/c1-27-20-9-5-3-7-15(20)16-12-21(26)24-18-10-13(11-19(25)22(16)18)14-6-2-4-8-17(14)23/h2-9,13,16H,10-12H2,1H3,(H,24,26)/t13-,16-/m0/s1.
What are the key properties of (4S,7S)-7-(2-chlorophenyl)-4-(2-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
(4S,7S)-7-(2-chlorophenyl)-4-(2-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione has a molecular weight of 381.86 g/mol, XLogP of 4.35, 3 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-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione is sourced from PubChem (CID 40645080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).