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

C25H27NO6 — CID 17060588

IUPAC7-(3,4-dimethoxyphenyl)-4-(3-ethoxy-4-hydroxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
SMILESCCOc1cc(C2CC(=O)NC3=C2C(=O)CC(c2ccc(OC)c(OC)c2)C3)ccc1O
InChIInChI=1S/C25H27NO6/c1-4-32-22-12-15(5-7-19(22)27)17-13-24(29)26-18-9-16(10-20(28)25(17)18)14-6-8-21(30-2)23(11-14)31-3/h5-8,11-12,16-17,27H,4,9-10,13H2,1-3H3,(H,26,29)
InChIKeyIGOSTFZBAVVBGU-UHFFFAOYSA-N
MW437.49 g/mol
LogP3.81
Rot. Bonds6

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

7-(3,4-dimethoxyphenyl)-4-(3-ethoxy-4-hydroxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione (PubChem CID 17060588) has the molecular formula C25H27NO6 and a molecular weight of 437.49 g/mol. Its IUPAC name is 7-(3,4-dimethoxyphenyl)-4-(3-ethoxy-4-hydroxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione.

Molecular Properties

Compound Name7-(3,4-dimethoxyphenyl)-4-(3-ethoxy-4-hydroxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
PubChem CID17060588
Molecular FormulaC25H27NO6
Molecular Weight437.49 g/mol
Exact Mass437.18
IUPAC Name7-(3,4-dimethoxyphenyl)-4-(3-ethoxy-4-hydroxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
SMILESCCOc1cc(C2CC(=O)NC3=C2C(=O)CC(c2ccc(OC)c(OC)c2)C3)ccc1O
InChIInChI=1S/C25H27NO6/c1-4-32-22-12-15(5-7-19(22)27)17-13-24(29)26-18-9-16(10-20(28)25(17)18)14-6-8-21(30-2)23(11-14)31-3/h5-8,11-12,16-17,27H,4,9-10,13H2,1-3H3,(H,26,29)
InChIKeyIGOSTFZBAVVBGU-UHFFFAOYSA-N
XLogP3.81
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(3,4-dimethoxyphenyl)-4-(3-ethoxy-4-hydroxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The IUPAC name of 7-(3,4-dimethoxyphenyl)-4-(3-ethoxy-4-hydroxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione (CID 17060588) is 7-(3,4-dimethoxyphenyl)-4-(3-ethoxy-4-hydroxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione.
What is the SMILES notation for 7-(3,4-dimethoxyphenyl)-4-(3-ethoxy-4-hydroxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The canonical SMILES for 7-(3,4-dimethoxyphenyl)-4-(3-ethoxy-4-hydroxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione is CCOc1cc(C2CC(=O)NC3=C2C(=O)CC(c2ccc(OC)c(OC)c2)C3)ccc1O.
What is the InChIKey of 7-(3,4-dimethoxyphenyl)-4-(3-ethoxy-4-hydroxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The InChIKey is IGOSTFZBAVVBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO6/c1-4-32-22-12-15(5-7-19(22)27)17-13-24(29)26-18-9-16(10-20(28)25(17)18)14-6-8-21(30-2)23(11-14)31-3/h5-8,11-12,16-17,27H,4,9-10,13H2,1-3H3,(H,26,29).
What are the key properties of 7-(3,4-dimethoxyphenyl)-4-(3-ethoxy-4-hydroxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
7-(3,4-dimethoxyphenyl)-4-(3-ethoxy-4-hydroxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione has a molecular weight of 437.49 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,4-dimethoxyphenyl)-4-(3-ethoxy-4-hydroxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione is sourced from PubChem (CID 17060588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).