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

C22H19BrClNO4 — CID 41123691

IUPAC(4S,7R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-(2-chlorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
SMILESCOc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccccc2Cl)C3)cc(Br)c1O
InChIInChI=1S/C22H19BrClNO4/c1-29-19-9-11(6-15(23)22(19)28)14-10-20(27)25-17-7-12(8-18(26)21(14)17)13-4-2-3-5-16(13)24/h2-6,9,12,14,28H,7-8,10H2,1H3,(H,25,27)/t12-,14+/m1/s1
InChIKeyPPUQCOVGSSLGEV-OCCSQVGLSA-N
MW476.75 g/mol
LogP4.82
Rot. Bonds3

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

(4S,7R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-(2-chlorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione (PubChem CID 41123691) has the molecular formula C22H19BrClNO4 and a molecular weight of 476.75 g/mol. Its IUPAC name is (4S,7R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-(2-chlorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione.

Molecular Properties

Compound Name(4S,7R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-(2-chlorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
PubChem CID41123691
Molecular FormulaC22H19BrClNO4
Molecular Weight476.75 g/mol
Exact Mass475.02
IUPAC Name(4S,7R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-(2-chlorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
SMILESCOc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccccc2Cl)C3)cc(Br)c1O
InChIInChI=1S/C22H19BrClNO4/c1-29-19-9-11(6-15(23)22(19)28)14-10-20(27)25-17-7-12(8-18(26)21(14)17)13-4-2-3-5-16(13)24/h2-6,9,12,14,28H,7-8,10H2,1H3,(H,25,27)/t12-,14+/m1/s1
InChIKeyPPUQCOVGSSLGEV-OCCSQVGLSA-N
XLogP4.82
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.75
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4S,7R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-(2-chlorophenyl)-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,7R)-7-(2-chlorophenyl)-4-(2,3-dimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 40645131
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
(4S,7R)-7-(2-chlorophenyl)-4-(2-methylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 40645102
(4R,7R)-7-phenyl-4-(3,4,5-trimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7444362
(4S,7S)-7-(2-chlorophenyl)-4-(2-ethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 40645088
methyl (4S,6R,7R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-methyl-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
CID 51465421
methyl (4R,6R,7R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-methyl-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
CID 41123621
methyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-methyl-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
CID 17060594
7-(2-chlorophenyl)-4-(2-fluorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17060707
(4S,7R)-7-(2,5-dimethoxyphenyl)-4-(2-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7413057

Frequently Asked Questions

What is the IUPAC name of (4S,7R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-(2-chlorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The IUPAC name of (4S,7R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-(2-chlorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione (CID 41123691) is (4S,7R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-(2-chlorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione.
What is the SMILES notation for (4S,7R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-(2-chlorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The canonical SMILES for (4S,7R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-(2-chlorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione is COc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccccc2Cl)C3)cc(Br)c1O.
What is the InChIKey of (4S,7R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-(2-chlorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The InChIKey is PPUQCOVGSSLGEV-OCCSQVGLSA-N. The full InChI is InChI=1S/C22H19BrClNO4/c1-29-19-9-11(6-15(23)22(19)28)14-10-20(27)25-17-7-12(8-18(26)21(14)17)13-4-2-3-5-16(13)24/h2-6,9,12,14,28H,7-8,10H2,1H3,(H,25,27)/t12-,14+/m1/s1.
What are the key properties of (4S,7R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-(2-chlorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
(4S,7R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-(2-chlorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione has a molecular weight of 476.75 g/mol, XLogP of 4.82, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-(2-chlorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione is sourced from PubChem (CID 41123691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).