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

C23H23NO5 — CID 40645189

IUPAC(4S,7S)-4-(4-hydroxy-3-methoxyphenyl)-7-(4-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
SMILESCOc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc(O)c(OC)c2)cc1
InChIInChI=1S/C23H23NO5/c1-28-16-6-3-13(4-7-16)15-9-18-23(20(26)10-15)17(12-22(27)24-18)14-5-8-19(25)21(11-14)29-2/h3-8,11,15,17,25H,9-10,12H2,1-2H3,(H,24,27)/t15-,17-/m0/s1
InChIKeySQPSETRAOXYUPH-RDJZCZTQSA-N
MW393.44 g/mol
LogP3.41
Rot. Bonds4

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

(4S,7S)-4-(4-hydroxy-3-methoxyphenyl)-7-(4-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione (PubChem CID 40645189) has the molecular formula C23H23NO5 and a molecular weight of 393.44 g/mol. Its IUPAC name is (4S,7S)-4-(4-hydroxy-3-methoxyphenyl)-7-(4-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione.

Molecular Properties

Compound Name(4S,7S)-4-(4-hydroxy-3-methoxyphenyl)-7-(4-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
PubChem CID40645189
Molecular FormulaC23H23NO5
Molecular Weight393.44 g/mol
Exact Mass393.16
IUPAC Name(4S,7S)-4-(4-hydroxy-3-methoxyphenyl)-7-(4-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
SMILESCOc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc(O)c(OC)c2)cc1
InChIInChI=1S/C23H23NO5/c1-28-16-6-3-13(4-7-16)15-9-18-23(20(26)10-15)17(12-22(27)24-18)14-5-8-19(25)21(11-14)29-2/h3-8,11,15,17,25H,9-10,12H2,1-2H3,(H,24,27)/t15-,17-/m0/s1
InChIKeySQPSETRAOXYUPH-RDJZCZTQSA-N
XLogP3.41
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-hydroxy-3-methoxyphenyl)-7-(4-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17060687
4-(4-hydroxy-3-methoxyphenyl)-7-(4-methylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 6499218
(4R,7S)-4-(4-hydroxy-3-methoxyphenyl)-7-(4-propan-2-yloxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7444283
4-(3,4-dimethoxyphenyl)-7-(4-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 6485671
(4S,7R)-4-(3,4-dichlorophenyl)-7-(4-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 40645206
(4S,7R)-7-(4-methoxyphenyl)-4-(3-methylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 40645201
(4S,7R)-4-(3,4-dimethoxyphenyl)-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7444195
(4R,7S)-4-(4-chlorophenyl)-7-(4-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 40645214
4-(3-chlorophenyl)-7-(4-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17060689
4-(3-fluorophenyl)-7-(4-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17060683
(4R,7S)-4-(3-chlorophenyl)-7-(4-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 40645200
(4S,7S)-7-(2,5-dimethoxyphenyl)-4-(4-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7414034

Frequently Asked Questions

What is the IUPAC name of (4S,7S)-4-(4-hydroxy-3-methoxyphenyl)-7-(4-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The IUPAC name of (4S,7S)-4-(4-hydroxy-3-methoxyphenyl)-7-(4-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione (CID 40645189) is (4S,7S)-4-(4-hydroxy-3-methoxyphenyl)-7-(4-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione.
What is the SMILES notation for (4S,7S)-4-(4-hydroxy-3-methoxyphenyl)-7-(4-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The canonical SMILES for (4S,7S)-4-(4-hydroxy-3-methoxyphenyl)-7-(4-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione is COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc(O)c(OC)c2)cc1.
What is the InChIKey of (4S,7S)-4-(4-hydroxy-3-methoxyphenyl)-7-(4-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The InChIKey is SQPSETRAOXYUPH-RDJZCZTQSA-N. The full InChI is InChI=1S/C23H23NO5/c1-28-16-6-3-13(4-7-16)15-9-18-23(20(26)10-15)17(12-22(27)24-18)14-5-8-19(25)21(11-14)29-2/h3-8,11,15,17,25H,9-10,12H2,1-2H3,(H,24,27)/t15-,17-/m0/s1.
What are the key properties of (4S,7S)-4-(4-hydroxy-3-methoxyphenyl)-7-(4-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
(4S,7S)-4-(4-hydroxy-3-methoxyphenyl)-7-(4-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione has a molecular weight of 393.44 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S)-4-(4-hydroxy-3-methoxyphenyl)-7-(4-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione is sourced from PubChem (CID 40645189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).