3-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-methoxyphenyl)-1-(3-methylpiperidin-1-yl)propan-1-one

C24H31NO5 — CID 16746329

IUPAC3-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-methoxyphenyl)-1-(3-methylpiperidin-1-yl)propan-1-one
SMILESCOc1ccc(C(CC(=O)N2CCCC(C)C2)c2c(O)cc(OC)cc2OC)cc1
InChIInChI=1S/C24H31NO5/c1-16-6-5-11-25(15-16)23(27)14-20(17-7-9-18(28-2)10-8-17)24-21(26)12-19(29-3)13-22(24)30-4/h7-10,12-13,16,20,26H,5-6,11,14-15H2,1-4H3
InChIKeyJESWDHXLYTYZAC-UHFFFAOYSA-N
MW413.51 g/mol
LogP4.20
Rot. Bonds7

About 3-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-methoxyphenyl)-1-(3-methylpiperidin-1-yl)propan-1-one

3-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-methoxyphenyl)-1-(3-methylpiperidin-1-yl)propan-1-one (PubChem CID 16746329) has the molecular formula C24H31NO5 and a molecular weight of 413.51 g/mol. Its IUPAC name is 3-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-methoxyphenyl)-1-(3-methylpiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-methoxyphenyl)-1-(3-methylpiperidin-1-yl)propan-1-one
PubChem CID16746329
Molecular FormulaC24H31NO5
Molecular Weight413.51 g/mol
Exact Mass413.22
IUPAC Name3-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-methoxyphenyl)-1-(3-methylpiperidin-1-yl)propan-1-one
SMILESCOc1ccc(C(CC(=O)N2CCCC(C)C2)c2c(O)cc(OC)cc2OC)cc1
InChIInChI=1S/C24H31NO5/c1-16-6-5-11-25(15-16)23(27)14-20(17-7-9-18(28-2)10-8-17)24-21(26)12-19(29-3)13-22(24)30-4/h7-10,12-13,16,20,26H,5-6,11,14-15H2,1-4H3
InChIKeyJESWDHXLYTYZAC-UHFFFAOYSA-N
XLogP4.20
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-methoxyphenyl)-1-(3-methylpiperidin-1-yl)propan-1-one?
The IUPAC name of 3-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-methoxyphenyl)-1-(3-methylpiperidin-1-yl)propan-1-one (CID 16746329) is 3-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-methoxyphenyl)-1-(3-methylpiperidin-1-yl)propan-1-one.
What is the SMILES notation for 3-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-methoxyphenyl)-1-(3-methylpiperidin-1-yl)propan-1-one?
The canonical SMILES for 3-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-methoxyphenyl)-1-(3-methylpiperidin-1-yl)propan-1-one is COc1ccc(C(CC(=O)N2CCCC(C)C2)c2c(O)cc(OC)cc2OC)cc1.
What is the InChIKey of 3-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-methoxyphenyl)-1-(3-methylpiperidin-1-yl)propan-1-one?
The InChIKey is JESWDHXLYTYZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO5/c1-16-6-5-11-25(15-16)23(27)14-20(17-7-9-18(28-2)10-8-17)24-21(26)12-19(29-3)13-22(24)30-4/h7-10,12-13,16,20,26H,5-6,11,14-15H2,1-4H3.
What are the key properties of 3-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-methoxyphenyl)-1-(3-methylpiperidin-1-yl)propan-1-one?
3-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-methoxyphenyl)-1-(3-methylpiperidin-1-yl)propan-1-one has a molecular weight of 413.51 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-methoxyphenyl)-1-(3-methylpiperidin-1-yl)propan-1-one is sourced from PubChem (CID 16746329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).