4-(3-bromo-4,5-diethoxyphenyl)-7-(3,4,5-trimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione

C28H32BrNO7 — CID 17062821

IUPAC4-(3-bromo-4,5-diethoxyphenyl)-7-(3,4,5-trimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
SMILESCCOc1cc(C2CC(=O)NC3=C2C(=O)CC(c2cc(OC)c(OC)c(OC)c2)C3)cc(Br)c1OCC
InChIInChI=1S/C28H32BrNO7/c1-6-36-24-13-17(8-19(29)27(24)37-7-2)18-14-25(32)30-20-9-15(10-21(31)26(18)20)16-11-22(33-3)28(35-5)23(12-16)34-4/h8,11-13,15,18H,6-7,9-10,14H2,1-5H3,(H,30,32)
InChIKeyAYMPEVGBNDMUAZ-UHFFFAOYSA-N
MW574.47 g/mol
LogP5.28
Rot. Bonds9

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

4-(3-bromo-4,5-diethoxyphenyl)-7-(3,4,5-trimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione (PubChem CID 17062821) has the molecular formula C28H32BrNO7 and a molecular weight of 574.47 g/mol. Its IUPAC name is 4-(3-bromo-4,5-diethoxyphenyl)-7-(3,4,5-trimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione.

Molecular Properties

Compound Name4-(3-bromo-4,5-diethoxyphenyl)-7-(3,4,5-trimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
PubChem CID17062821
Molecular FormulaC28H32BrNO7
Molecular Weight574.47 g/mol
Exact Mass573.14
IUPAC Name4-(3-bromo-4,5-diethoxyphenyl)-7-(3,4,5-trimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
SMILESCCOc1cc(C2CC(=O)NC3=C2C(=O)CC(c2cc(OC)c(OC)c(OC)c2)C3)cc(Br)c1OCC
InChIInChI=1S/C28H32BrNO7/c1-6-36-24-13-17(8-19(29)27(24)37-7-2)18-14-25(32)30-20-9-15(10-21(31)26(18)20)16-11-22(33-3)28(35-5)23(12-16)34-4/h8,11-13,15,18H,6-7,9-10,14H2,1-5H3,(H,30,32)
InChIKeyAYMPEVGBNDMUAZ-UHFFFAOYSA-N
XLogP5.28
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.47
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-(3-bromo-4,5-dimethoxyphenyl)-7-(4-ethylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17062377
4-(3-bromo-4-methoxyphenyl)-7-(4-ethoxy-3-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17063806
4-(3-ethoxyphenyl)-7-(3,4,5-trimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17062111
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-(4-tert-butylphenyl)-7-(4-ethoxy-3-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17062545
7-(4-ethoxy-3-methoxyphenyl)-4-(4-methylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17061756
4-(3-methoxy-2-propoxyphenyl)-7-(3,4,5-trimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17061535
4-naphthalen-1-yl-7-(3,4,5-trimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17064826
methyl 4-(3-bromo-5-ethoxy-4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 2894819
(4S,7R)-7-thiophen-2-yl-4-(3,4,5-trimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 40645449

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4,5-diethoxyphenyl)-7-(3,4,5-trimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The IUPAC name of 4-(3-bromo-4,5-diethoxyphenyl)-7-(3,4,5-trimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione (CID 17062821) is 4-(3-bromo-4,5-diethoxyphenyl)-7-(3,4,5-trimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione.
What is the SMILES notation for 4-(3-bromo-4,5-diethoxyphenyl)-7-(3,4,5-trimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The canonical SMILES for 4-(3-bromo-4,5-diethoxyphenyl)-7-(3,4,5-trimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione is CCOc1cc(C2CC(=O)NC3=C2C(=O)CC(c2cc(OC)c(OC)c(OC)c2)C3)cc(Br)c1OCC.
What is the InChIKey of 4-(3-bromo-4,5-diethoxyphenyl)-7-(3,4,5-trimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The InChIKey is AYMPEVGBNDMUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32BrNO7/c1-6-36-24-13-17(8-19(29)27(24)37-7-2)18-14-25(32)30-20-9-15(10-21(31)26(18)20)16-11-22(33-3)28(35-5)23(12-16)34-4/h8,11-13,15,18H,6-7,9-10,14H2,1-5H3,(H,30,32).
What are the key properties of 4-(3-bromo-4,5-diethoxyphenyl)-7-(3,4,5-trimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
4-(3-bromo-4,5-diethoxyphenyl)-7-(3,4,5-trimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione has a molecular weight of 574.47 g/mol, XLogP of 5.28, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4,5-diethoxyphenyl)-7-(3,4,5-trimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione is sourced from PubChem (CID 17062821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).