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

C22H19Cl2NO3 — CID 40645206

IUPAC(4S,7R)-4-(3,4-dichlorophenyl)-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(Cl)c(Cl)c2)cc1
InChIInChI=1S/C22H19Cl2NO3/c1-28-15-5-2-12(3-6-15)14-9-19-22(20(26)10-14)16(11-21(27)25-19)13-4-7-17(23)18(24)8-13/h2-8,14,16H,9-11H2,1H3,(H,25,27)/t14-,16+/m1/s1
InChIKeyLJFJBKHTYFFELB-ZBFHGGJFSA-N
MW416.30 g/mol
LogP5.01
Rot. Bonds3

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

(4S,7R)-4-(3,4-dichlorophenyl)-7-(4-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione (PubChem CID 40645206) has the molecular formula C22H19Cl2NO3 and a molecular weight of 416.30 g/mol. Its IUPAC name is (4S,7R)-4-(3,4-dichlorophenyl)-7-(4-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione.

Molecular Properties

Compound Name(4S,7R)-4-(3,4-dichlorophenyl)-7-(4-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
PubChem CID40645206
Molecular FormulaC22H19Cl2NO3
Molecular Weight416.30 g/mol
Exact Mass415.07
IUPAC Name(4S,7R)-4-(3,4-dichlorophenyl)-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(Cl)c(Cl)c2)cc1
InChIInChI=1S/C22H19Cl2NO3/c1-28-15-5-2-12(3-6-15)14-9-19-22(20(26)10-14)16(11-21(27)25-19)13-4-7-17(23)18(24)8-13/h2-8,14,16H,9-11H2,1H3,(H,25,27)/t14-,16+/m1/s1
InChIKeyLJFJBKHTYFFELB-ZBFHGGJFSA-N
XLogP5.01
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.30
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(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
(4R,7S)-4-(3-chlorophenyl)-7-(4-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 40645200
4-(3,4-dimethoxyphenyl)-7-(4-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 6485671
(4S,7R)-7-(4-methoxyphenyl)-4-(3-methylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 40645201
(4S,7S)-4-(4-hydroxy-3-methoxyphenyl)-7-(4-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 40645189
4-(4-hydroxy-3-methoxyphenyl)-7-(4-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17060687
4-(3-fluorophenyl)-7-(4-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17060683
7-(4-ethoxyphenyl)-4-(4-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17062174
7-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17062332
4-(4-chlorophenyl)-7-(3,4-dichlorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17063815
(4R,7S)-7-(4-methoxyphenyl)-4-(3-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 27521656

Frequently Asked Questions

What is the IUPAC name of (4S,7R)-4-(3,4-dichlorophenyl)-7-(4-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The IUPAC name of (4S,7R)-4-(3,4-dichlorophenyl)-7-(4-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione (CID 40645206) is (4S,7R)-4-(3,4-dichlorophenyl)-7-(4-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione.
What is the SMILES notation for (4S,7R)-4-(3,4-dichlorophenyl)-7-(4-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The canonical SMILES for (4S,7R)-4-(3,4-dichlorophenyl)-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(Cl)c(Cl)c2)cc1.
What is the InChIKey of (4S,7R)-4-(3,4-dichlorophenyl)-7-(4-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The InChIKey is LJFJBKHTYFFELB-ZBFHGGJFSA-N. The full InChI is InChI=1S/C22H19Cl2NO3/c1-28-15-5-2-12(3-6-15)14-9-19-22(20(26)10-14)16(11-21(27)25-19)13-4-7-17(23)18(24)8-13/h2-8,14,16H,9-11H2,1H3,(H,25,27)/t14-,16+/m1/s1.
What are the key properties of (4S,7R)-4-(3,4-dichlorophenyl)-7-(4-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
(4S,7R)-4-(3,4-dichlorophenyl)-7-(4-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione has a molecular weight of 416.30 g/mol, XLogP of 5.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R)-4-(3,4-dichlorophenyl)-7-(4-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione is sourced from PubChem (CID 40645206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).