4-(4-bromophenyl)-7-(3,4-dimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione

C23H22BrNO4 — CID 17312581

IUPAC4-(4-bromophenyl)-7-(3,4-dimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
SMILESCOc1ccc(C2CC(=O)C3=C(C2)NC(=O)CC3c2ccc(Br)cc2)cc1OC
InChIInChI=1S/C23H22BrNO4/c1-28-20-8-5-14(11-21(20)29-2)15-9-18-23(19(26)10-15)17(12-22(27)25-18)13-3-6-16(24)7-4-13/h3-8,11,15,17H,9-10,12H2,1-2H3,(H,25,27)
InChIKeyJHMQVWZZQVIMEU-UHFFFAOYSA-N
MW456.34 g/mol
LogP4.47
Rot. Bonds4

About 4-(4-bromophenyl)-7-(3,4-dimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione

4-(4-bromophenyl)-7-(3,4-dimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione (PubChem CID 17312581) has the molecular formula C23H22BrNO4 and a molecular weight of 456.34 g/mol. Its IUPAC name is 4-(4-bromophenyl)-7-(3,4-dimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione.

Molecular Properties

Compound Name4-(4-bromophenyl)-7-(3,4-dimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
PubChem CID17312581
Molecular FormulaC23H22BrNO4
Molecular Weight456.34 g/mol
Exact Mass455.07
IUPAC Name4-(4-bromophenyl)-7-(3,4-dimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
SMILESCOc1ccc(C2CC(=O)C3=C(C2)NC(=O)CC3c2ccc(Br)cc2)cc1OC
InChIInChI=1S/C23H22BrNO4/c1-28-20-8-5-14(11-21(20)29-2)15-9-18-23(19(26)10-15)17(12-22(27)25-18)13-3-6-16(24)7-4-13/h3-8,11,15,17H,9-10,12H2,1-2H3,(H,25,27)
InChIKeyJHMQVWZZQVIMEU-UHFFFAOYSA-N
XLogP4.47
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.34
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-7-(3,4-dimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The IUPAC name of 4-(4-bromophenyl)-7-(3,4-dimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione (CID 17312581) is 4-(4-bromophenyl)-7-(3,4-dimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione.
What is the SMILES notation for 4-(4-bromophenyl)-7-(3,4-dimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The canonical SMILES for 4-(4-bromophenyl)-7-(3,4-dimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione is COc1ccc(C2CC(=O)C3=C(C2)NC(=O)CC3c2ccc(Br)cc2)cc1OC.
What is the InChIKey of 4-(4-bromophenyl)-7-(3,4-dimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The InChIKey is JHMQVWZZQVIMEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrNO4/c1-28-20-8-5-14(11-21(20)29-2)15-9-18-23(19(26)10-15)17(12-22(27)25-18)13-3-6-16(24)7-4-13/h3-8,11,15,17H,9-10,12H2,1-2H3,(H,25,27).
What are the key properties of 4-(4-bromophenyl)-7-(3,4-dimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
4-(4-bromophenyl)-7-(3,4-dimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione has a molecular weight of 456.34 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-7-(3,4-dimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione is sourced from PubChem (CID 17312581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).