8-[(1R)-1-(2,4-dimethoxyphenyl)-3-oxo-3-piperidin-1-ylpropyl]-5,7-dihydroxy-2-phenylchromen-4-one

C31H31NO7 — CID 124879250

About 8-[(1R)-1-(2,4-dimethoxyphenyl)-3-oxo-3-piperidin-1-ylpropyl]-5,7-dihydroxy-2-phenylchromen-4-one

8-[(1R)-1-(2,4-dimethoxyphenyl)-3-oxo-3-piperidin-1-ylpropyl]-5,7-dihydroxy-2-phenylchromen-4-one (PubChem CID 124879250) has the molecular formula C31H31NO7 and a molecular weight of 529.59 g/mol. Its IUPAC name is 8-[(1R)-1-(2,4-dimethoxyphenyl)-3-oxo-3-piperidin-1-ylpropyl]-5,7-dihydroxy-2-phenylchromen-4-one.

Molecular Properties

• Compound Name: 8-[(1R)-1-(2,4-dimethoxyphenyl)-3-oxo-3-piperidin-1-ylpropyl]-5,7-dihydroxy-2-phenylchromen-4-one
• PubChem CID: 124879250
• Molecular Formula: C31H31NO7
• Molecular Weight: 529.59 g/mol
• Exact Mass: 529.21
• IUPAC Name: 8-[(1R)-1-(2,4-dimethoxyphenyl)-3-oxo-3-piperidin-1-ylpropyl]-5,7-dihydroxy-2-phenylchromen-4-one
• SMILES: COc1ccc([C@@H](CC(=O)N2CCCCC2)c2c(O)cc(O)c3c(=O)cc(-c4ccccc4)oc23)c(OC)c1
• InChI: InChI=1S/C31H31NO7/c1-37-20-11-12-21(27(15-20)38-2)22(16-28(36)32-13-7-4-8-14-32)29-23(33)17-24(34)30-25(35)18-26(39-31(29)30)19-9-5-3-6-10-19/h3,5-6,9-12,15,17-18,22,33-34H,4,7-8,13-14,16H2,1-2H3/t22-/m1/s1
• InChIKey: REJMMWSVCGMJTG-JOCHJYFZSA-N
• XLogP: 5.42
• TPSA: 109.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.59
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-[(1R)-1-(2,4-dimethoxyphenyl)-3-oxo-3-piperidin-1-ylpropyl]-5,7-dihydroxy-2-phenylchromen-4-one?

The IUPAC name of 8-[(1R)-1-(2,4-dimethoxyphenyl)-3-oxo-3-piperidin-1-ylpropyl]-5,7-dihydroxy-2-phenylchromen-4-one (CID 124879250) is 8-[(1R)-1-(2,4-dimethoxyphenyl)-3-oxo-3-piperidin-1-ylpropyl]-5,7-dihydroxy-2-phenylchromen-4-one.

What is the SMILES notation for 8-[(1R)-1-(2,4-dimethoxyphenyl)-3-oxo-3-piperidin-1-ylpropyl]-5,7-dihydroxy-2-phenylchromen-4-one?

The canonical SMILES for 8-[(1R)-1-(2,4-dimethoxyphenyl)-3-oxo-3-piperidin-1-ylpropyl]-5,7-dihydroxy-2-phenylchromen-4-one is COc1ccc([C@@H](CC(=O)N2CCCCC2)c2c(O)cc(O)c3c(=O)cc(-c4ccccc4)oc23)c(OC)c1.

What is the InChIKey of 8-[(1R)-1-(2,4-dimethoxyphenyl)-3-oxo-3-piperidin-1-ylpropyl]-5,7-dihydroxy-2-phenylchromen-4-one?

The InChIKey is REJMMWSVCGMJTG-JOCHJYFZSA-N. The full InChI is InChI=1S/C31H31NO7/c1-37-20-11-12-21(27(15-20)38-2)22(16-28(36)32-13-7-4-8-14-32)29-23(33)17-24(34)30-25(35)18-26(39-31(29)30)19-9-5-3-6-10-19/h3,5-6,9-12,15,17-18,22,33-34H,4,7-8,13-14,16H2,1-2H3/t22-/m1/s1.

What are the key properties of 8-[(1R)-1-(2,4-dimethoxyphenyl)-3-oxo-3-piperidin-1-ylpropyl]-5,7-dihydroxy-2-phenylchromen-4-one?

8-[(1R)-1-(2,4-dimethoxyphenyl)-3-oxo-3-piperidin-1-ylpropyl]-5,7-dihydroxy-2-phenylchromen-4-one has a molecular weight of 529.59 g/mol, XLogP of 5.42, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(1R)-1-(2,4-dimethoxyphenyl)-3-oxo-3-piperidin-1-ylpropyl]-5,7-dihydroxy-2-phenylchromen-4-one is sourced from PubChem (CID 124879250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).