4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-7-(4-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione

C24H24BrNO5 — CID 17060680

IUPAC4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-7-(4-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
SMILESCCOc1cc(C2CC(=O)NC3=C2C(=O)CC(c2ccc(OC)cc2)C3)cc(Br)c1O
InChIInChI=1S/C24H24BrNO5/c1-3-31-21-11-15(8-18(25)24(21)29)17-12-22(28)26-19-9-14(10-20(27)23(17)19)13-4-6-16(30-2)7-5-13/h4-8,11,14,17,29H,3,9-10,12H2,1-2H3,(H,26,28)
InChIKeyDBMAUUHZIIONQK-UHFFFAOYSA-N
MW486.36 g/mol
LogP4.57
Rot. Bonds5

About 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-7-(4-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione

4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-7-(4-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione (PubChem CID 17060680) has the molecular formula C24H24BrNO5 and a molecular weight of 486.36 g/mol. Its IUPAC name is 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-7-(4-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione.

Molecular Properties

Compound Name4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-7-(4-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
PubChem CID17060680
Molecular FormulaC24H24BrNO5
Molecular Weight486.36 g/mol
Exact Mass485.08
IUPAC Name4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-7-(4-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
SMILESCCOc1cc(C2CC(=O)NC3=C2C(=O)CC(c2ccc(OC)cc2)C3)cc(Br)c1O
InChIInChI=1S/C24H24BrNO5/c1-3-31-21-11-15(8-18(25)24(21)29)17-12-22(28)26-19-9-14(10-20(27)23(17)19)13-4-6-16(30-2)7-5-13/h4-8,11,14,17,29H,3,9-10,12H2,1-2H3,(H,26,28)
InChIKeyDBMAUUHZIIONQK-UHFFFAOYSA-N
XLogP4.57
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.36
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-7-(4-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The IUPAC name of 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-7-(4-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione (CID 17060680) is 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-7-(4-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione.
What is the SMILES notation for 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-7-(4-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The canonical SMILES for 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-7-(4-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione is CCOc1cc(C2CC(=O)NC3=C2C(=O)CC(c2ccc(OC)cc2)C3)cc(Br)c1O.
What is the InChIKey of 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-7-(4-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The InChIKey is DBMAUUHZIIONQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrNO5/c1-3-31-21-11-15(8-18(25)24(21)29)17-12-22(28)26-19-9-14(10-20(27)23(17)19)13-4-6-16(30-2)7-5-13/h4-8,11,14,17,29H,3,9-10,12H2,1-2H3,(H,26,28).
What are the key properties of 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-7-(4-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-7-(4-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione has a molecular weight of 486.36 g/mol, XLogP of 4.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-7-(4-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione is sourced from PubChem (CID 17060680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).