6-(2,6-dimethoxyphenyl)-1-[(4-phenoxyphenyl)methyl]piperidin-2-one

C26H27NO4 — CID 69085642

IUPAC6-(2,6-dimethoxyphenyl)-1-[(4-phenoxyphenyl)methyl]piperidin-2-one
SMILESCOc1cccc(OC)c1C1CCCC(=O)N1Cc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C26H27NO4/c1-29-23-11-7-12-24(30-2)26(23)22-10-6-13-25(28)27(22)18-19-14-16-21(17-15-19)31-20-8-4-3-5-9-20/h3-5,7-9,11-12,14-17,22H,6,10,13,18H2,1-2H3
InChIKeyJIGAHDXVFLETEY-UHFFFAOYSA-N
MW417.51 g/mol
LogP5.75
Rot. Bonds7

About 6-(2,6-dimethoxyphenyl)-1-[(4-phenoxyphenyl)methyl]piperidin-2-one

6-(2,6-dimethoxyphenyl)-1-[(4-phenoxyphenyl)methyl]piperidin-2-one (PubChem CID 69085642) has the molecular formula C26H27NO4 and a molecular weight of 417.51 g/mol. Its IUPAC name is 6-(2,6-dimethoxyphenyl)-1-[(4-phenoxyphenyl)methyl]piperidin-2-one.

Molecular Properties

Compound Name6-(2,6-dimethoxyphenyl)-1-[(4-phenoxyphenyl)methyl]piperidin-2-one
PubChem CID69085642
Molecular FormulaC26H27NO4
Molecular Weight417.51 g/mol
Exact Mass417.19
IUPAC Name6-(2,6-dimethoxyphenyl)-1-[(4-phenoxyphenyl)methyl]piperidin-2-one
SMILESCOc1cccc(OC)c1C1CCCC(=O)N1Cc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C26H27NO4/c1-29-23-11-7-12-24(30-2)26(23)22-10-6-13-25(28)27(22)18-19-14-16-21(17-15-19)31-20-8-4-3-5-9-20/h3-5,7-9,11-12,14-17,22H,6,10,13,18H2,1-2H3
InChIKeyJIGAHDXVFLETEY-UHFFFAOYSA-N
XLogP5.75
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.51
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dimethoxyphenyl)-1-[(4-phenoxyphenyl)methyl]piperidin-2-one?
The IUPAC name of 6-(2,6-dimethoxyphenyl)-1-[(4-phenoxyphenyl)methyl]piperidin-2-one (CID 69085642) is 6-(2,6-dimethoxyphenyl)-1-[(4-phenoxyphenyl)methyl]piperidin-2-one.
What is the SMILES notation for 6-(2,6-dimethoxyphenyl)-1-[(4-phenoxyphenyl)methyl]piperidin-2-one?
The canonical SMILES for 6-(2,6-dimethoxyphenyl)-1-[(4-phenoxyphenyl)methyl]piperidin-2-one is COc1cccc(OC)c1C1CCCC(=O)N1Cc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 6-(2,6-dimethoxyphenyl)-1-[(4-phenoxyphenyl)methyl]piperidin-2-one?
The InChIKey is JIGAHDXVFLETEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO4/c1-29-23-11-7-12-24(30-2)26(23)22-10-6-13-25(28)27(22)18-19-14-16-21(17-15-19)31-20-8-4-3-5-9-20/h3-5,7-9,11-12,14-17,22H,6,10,13,18H2,1-2H3.
What are the key properties of 6-(2,6-dimethoxyphenyl)-1-[(4-phenoxyphenyl)methyl]piperidin-2-one?
6-(2,6-dimethoxyphenyl)-1-[(4-phenoxyphenyl)methyl]piperidin-2-one has a molecular weight of 417.51 g/mol, XLogP of 5.75, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-dimethoxyphenyl)-1-[(4-phenoxyphenyl)methyl]piperidin-2-one is sourced from PubChem (CID 69085642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).