5,6,7-trihydroxy-8-[(1R)-1-(4-methoxyphenyl)-3-morpholin-4-yl-3-oxopropyl]-2-phenylchromen-4-one

C29H27NO8 — CID 99996288

About 5,6,7-trihydroxy-8-[(1R)-1-(4-methoxyphenyl)-3-morpholin-4-yl-3-oxopropyl]-2-phenylchromen-4-one

5,6,7-trihydroxy-8-[(1R)-1-(4-methoxyphenyl)-3-morpholin-4-yl-3-oxopropyl]-2-phenylchromen-4-one (PubChem CID 99996288) has the molecular formula C29H27NO8 and a molecular weight of 517.53 g/mol. Its IUPAC name is 5,6,7-trihydroxy-8-[(1R)-1-(4-methoxyphenyl)-3-morpholin-4-yl-3-oxopropyl]-2-phenylchromen-4-one.

Molecular Properties

• Compound Name: 5,6,7-trihydroxy-8-[(1R)-1-(4-methoxyphenyl)-3-morpholin-4-yl-3-oxopropyl]-2-phenylchromen-4-one
• PubChem CID: 99996288
• Molecular Formula: C29H27NO8
• Molecular Weight: 517.53 g/mol
• Exact Mass: 517.17
• IUPAC Name: 5,6,7-trihydroxy-8-[(1R)-1-(4-methoxyphenyl)-3-morpholin-4-yl-3-oxopropyl]-2-phenylchromen-4-one
• SMILES: COc1ccc([C@@H](CC(=O)N2CCOCC2)c2c(O)c(O)c(O)c3c(=O)cc(-c4ccccc4)oc23)cc1
• InChI: InChI=1S/C29H27NO8/c1-36-19-9-7-17(8-10-19)20(15-23(32)30-11-13-37-14-12-30)24-26(33)28(35)27(34)25-21(31)16-22(38-29(24)25)18-5-3-2-4-6-18/h2-10,16,20,33-35H,11-15H2,1H3/t20-/m1/s1
• InChIKey: SFIUKFRMFWTQMI-HXUWFJFHSA-N
• XLogP: 3.97
• TPSA: 129.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.53
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,6,7-trihydroxy-8-[(1R)-1-(4-methoxyphenyl)-3-morpholin-4-yl-3-oxopropyl]-2-phenylchromen-4-one?

The IUPAC name of 5,6,7-trihydroxy-8-[(1R)-1-(4-methoxyphenyl)-3-morpholin-4-yl-3-oxopropyl]-2-phenylchromen-4-one (CID 99996288) is 5,6,7-trihydroxy-8-[(1R)-1-(4-methoxyphenyl)-3-morpholin-4-yl-3-oxopropyl]-2-phenylchromen-4-one.

What is the SMILES notation for 5,6,7-trihydroxy-8-[(1R)-1-(4-methoxyphenyl)-3-morpholin-4-yl-3-oxopropyl]-2-phenylchromen-4-one?

The canonical SMILES for 5,6,7-trihydroxy-8-[(1R)-1-(4-methoxyphenyl)-3-morpholin-4-yl-3-oxopropyl]-2-phenylchromen-4-one is COc1ccc([C@@H](CC(=O)N2CCOCC2)c2c(O)c(O)c(O)c3c(=O)cc(-c4ccccc4)oc23)cc1.

What is the InChIKey of 5,6,7-trihydroxy-8-[(1R)-1-(4-methoxyphenyl)-3-morpholin-4-yl-3-oxopropyl]-2-phenylchromen-4-one?

The InChIKey is SFIUKFRMFWTQMI-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H27NO8/c1-36-19-9-7-17(8-10-19)20(15-23(32)30-11-13-37-14-12-30)24-26(33)28(35)27(34)25-21(31)16-22(38-29(24)25)18-5-3-2-4-6-18/h2-10,16,20,33-35H,11-15H2,1H3/t20-/m1/s1.

What are the key properties of 5,6,7-trihydroxy-8-[(1R)-1-(4-methoxyphenyl)-3-morpholin-4-yl-3-oxopropyl]-2-phenylchromen-4-one?

5,6,7-trihydroxy-8-[(1R)-1-(4-methoxyphenyl)-3-morpholin-4-yl-3-oxopropyl]-2-phenylchromen-4-one has a molecular weight of 517.53 g/mol, XLogP of 3.97, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5,6,7-trihydroxy-8-[(1R)-1-(4-methoxyphenyl)-3-morpholin-4-yl-3-oxopropyl]-2-phenylchromen-4-one is sourced from PubChem (CID 99996288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).