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

C25H26BrNO4 — CID 17062377

IUPAC4-(3-bromo-4,5-dimethoxyphenyl)-7-(4-ethylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
SMILESCCc1ccc(C2CC(=O)C3=C(C2)NC(=O)CC3c2cc(Br)c(OC)c(OC)c2)cc1
InChIInChI=1S/C25H26BrNO4/c1-4-14-5-7-15(8-6-14)16-10-20-24(21(28)11-16)18(13-23(29)27-20)17-9-19(26)25(31-3)22(12-17)30-2/h5-9,12,16,18H,4,10-11,13H2,1-3H3,(H,27,29)
InChIKeyWHYCDEHBTKFWPY-UHFFFAOYSA-N
MW484.39 g/mol
LogP5.03
Rot. Bonds5

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

4-(3-bromo-4,5-dimethoxyphenyl)-7-(4-ethylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione (PubChem CID 17062377) has the molecular formula C25H26BrNO4 and a molecular weight of 484.39 g/mol. Its IUPAC name is 4-(3-bromo-4,5-dimethoxyphenyl)-7-(4-ethylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione.

Molecular Properties

Compound Name4-(3-bromo-4,5-dimethoxyphenyl)-7-(4-ethylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
PubChem CID17062377
Molecular FormulaC25H26BrNO4
Molecular Weight484.39 g/mol
Exact Mass483.10
IUPAC Name4-(3-bromo-4,5-dimethoxyphenyl)-7-(4-ethylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
SMILESCCc1ccc(C2CC(=O)C3=C(C2)NC(=O)CC3c2cc(Br)c(OC)c(OC)c2)cc1
InChIInChI=1S/C25H26BrNO4/c1-4-14-5-7-15(8-6-14)16-10-20-24(21(28)11-16)18(13-23(29)27-20)17-9-19(26)25(31-3)22(12-17)30-2/h5-9,12,16,18H,4,10-11,13H2,1-3H3,(H,27,29)
InChIKeyWHYCDEHBTKFWPY-UHFFFAOYSA-N
XLogP5.03
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.39
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(3-bromo-4,5-dimethoxyphenyl)-7-(4-ethylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione with MolForge

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Related Compounds

4-(3,4-dimethoxyphenyl)-7-(4-ethylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17062787
(4S,7R)-7-(3,4-dimethoxyphenyl)-4-(4-ethylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7413169
7-(3,4-dimethoxyphenyl)-4-(4-ethylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17312582
4-(3-bromo-4,5-diethoxyphenyl)-7-(3,4,5-trimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17062821
4-(4-bromophenyl)-7-(3,4,5-trimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17061680
(4R,7R)-7-phenyl-4-(3,4,5-trimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7444362
7-(4-tert-butylphenyl)-4-(3,4,5-trimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 6499297
4-(3-bromo-4-methoxyphenyl)-7-(4-ethoxy-3-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17063806
7-(4-ethylphenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17062059
(4R,7R)-4-(4-ethylphenyl)-7-(4-fluorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7413264
(4S,7R)-4-(3,4-dimethoxyphenyl)-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7444195
4-(3,4-dimethoxyphenyl)-7-(4-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 6485671

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4,5-dimethoxyphenyl)-7-(4-ethylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The IUPAC name of 4-(3-bromo-4,5-dimethoxyphenyl)-7-(4-ethylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione (CID 17062377) is 4-(3-bromo-4,5-dimethoxyphenyl)-7-(4-ethylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione.
What is the SMILES notation for 4-(3-bromo-4,5-dimethoxyphenyl)-7-(4-ethylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The canonical SMILES for 4-(3-bromo-4,5-dimethoxyphenyl)-7-(4-ethylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione is CCc1ccc(C2CC(=O)C3=C(C2)NC(=O)CC3c2cc(Br)c(OC)c(OC)c2)cc1.
What is the InChIKey of 4-(3-bromo-4,5-dimethoxyphenyl)-7-(4-ethylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The InChIKey is WHYCDEHBTKFWPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrNO4/c1-4-14-5-7-15(8-6-14)16-10-20-24(21(28)11-16)18(13-23(29)27-20)17-9-19(26)25(31-3)22(12-17)30-2/h5-9,12,16,18H,4,10-11,13H2,1-3H3,(H,27,29).
What are the key properties of 4-(3-bromo-4,5-dimethoxyphenyl)-7-(4-ethylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
4-(3-bromo-4,5-dimethoxyphenyl)-7-(4-ethylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione has a molecular weight of 484.39 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4,5-dimethoxyphenyl)-7-(4-ethylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione is sourced from PubChem (CID 17062377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).