2-[4-[(1R)-1-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-oxo-3-piperidin-1-ylpropyl]-2-methoxyphenoxy]acetic acid

C32H31NO9 — CID 124879295

About 2-[4-[(1R)-1-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-oxo-3-piperidin-1-ylpropyl]-2-methoxyphenoxy]acetic acid

2-[4-[(1R)-1-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-oxo-3-piperidin-1-ylpropyl]-2-methoxyphenoxy]acetic acid (PubChem CID 124879295) has the molecular formula C32H31NO9 and a molecular weight of 573.60 g/mol. Its IUPAC name is 2-[4-[(1R)-1-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-oxo-3-piperidin-1-ylpropyl]-2-methoxyphenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(1R)-1-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-oxo-3-piperidin-1-ylpropyl]-2-methoxyphenoxy]acetic acid
• PubChem CID: 124879295
• Molecular Formula: C32H31NO9
• Molecular Weight: 573.60 g/mol
• Exact Mass: 573.20
• IUPAC Name: 2-[4-[(1R)-1-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-oxo-3-piperidin-1-ylpropyl]-2-methoxyphenoxy]acetic acid
• SMILES: COc1cc([C@@H](CC(=O)N2CCCCC2)c2c(O)cc(O)c3c(=O)cc(-c4ccccc4)oc23)ccc1OCC(=O)O
• InChI: InChI=1S/C32H31NO9/c1-40-27-14-20(10-11-25(27)41-18-29(38)39)21(15-28(37)33-12-6-3-7-13-33)30-22(34)16-23(35)31-24(36)17-26(42-32(30)31)19-8-4-2-5-9-19/h2,4-5,8-11,14,16-17,21,34-35H,3,6-7,12-13,15,18H2,1H3,(H,38,39)/t21-/m1/s1
• InChIKey: RQCLPIKMMMSUBI-OAQYLSRUSA-N
• XLogP: 4.88
• TPSA: 146.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.60
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[4-[(1R)-1-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-oxo-3-piperidin-1-ylpropyl]-2-methoxyphenoxy]acetic acid (CID 124879295) is 2-[4-[(1R)-1-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-oxo-3-piperidin-1-ylpropyl]-2-methoxyphenoxy]acetic acid.

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

The canonical SMILES for 2-[4-[(1R)-1-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-oxo-3-piperidin-1-ylpropyl]-2-methoxyphenoxy]acetic acid is COc1cc([C@@H](CC(=O)N2CCCCC2)c2c(O)cc(O)c3c(=O)cc(-c4ccccc4)oc23)ccc1OCC(=O)O.

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

The InChIKey is RQCLPIKMMMSUBI-OAQYLSRUSA-N. The full InChI is InChI=1S/C32H31NO9/c1-40-27-14-20(10-11-25(27)41-18-29(38)39)21(15-28(37)33-12-6-3-7-13-33)30-22(34)16-23(35)31-24(36)17-26(42-32(30)31)19-8-4-2-5-9-19/h2,4-5,8-11,14,16-17,21,34-35H,3,6-7,12-13,15,18H2,1H3,(H,38,39)/t21-/m1/s1.

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

2-[4-[(1R)-1-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-oxo-3-piperidin-1-ylpropyl]-2-methoxyphenoxy]acetic acid has a molecular weight of 573.60 g/mol, XLogP of 4.88, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(1R)-1-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-oxo-3-piperidin-1-ylpropyl]-2-methoxyphenoxy]acetic acid is sourced from PubChem (CID 124879295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).