3-[3-[4-methoxy-3-(3-methylphenyl)phenyl]-2-oxopropyl]-8-methyl-7-(1-methylpiperidin-4-yl)oxychromen-2-one

C99H105N3O15 — CID 159298762

About 3-[3-[4-methoxy-3-(3-methylphenyl)phenyl]-2-oxopropyl]-8-methyl-7-(1-methylpiperidin-4-yl)oxychromen-2-one

3-[3-[4-methoxy-3-(3-methylphenyl)phenyl]-2-oxopropyl]-8-methyl-7-(1-methylpiperidin-4-yl)oxychromen-2-one (PubChem CID 159298762) has the molecular formula C99H105N3O15 and a molecular weight of 1576.93 g/mol. Its IUPAC name is 3-[3-[4-methoxy-3-(3-methylphenyl)phenyl]-2-oxopropyl]-8-methyl-7-(1-methylpiperidin-4-yl)oxychromen-2-one.

Molecular Properties

• Compound Name: 3-[3-[4-methoxy-3-(3-methylphenyl)phenyl]-2-oxopropyl]-8-methyl-7-(1-methylpiperidin-4-yl)oxychromen-2-one
• PubChem CID: 159298762
• Molecular Formula: C99H105N3O15
• Molecular Weight: 1576.93 g/mol
• Exact Mass: 1575.75
• IUPAC Name: 3-[3-[4-methoxy-3-(3-methylphenyl)phenyl]-2-oxopropyl]-8-methyl-7-(1-methylpiperidin-4-yl)oxychromen-2-one
• SMILES: COc1ccc(CC(=O)Cc2cc3ccc(OC4CCN(C)CC4)c(C)c3oc2=O)cc1-c1cccc(C)c1.COc1ccc(CC(=O)Cc2cc3ccc(OC4CCN(C)CC4)c(C)c3oc2=O)cc1-c1cccc(C)c1.COc1ccc(CC(=O)Cc2cc3ccc(OC4CCN(C)CC4)c(C)c3oc2=O)cc1-c1cccc(C)c1
• InChI: InChI=1S/3C33H35NO5/c3*1-21-6-5-7-24(16-21)29-18-23(8-10-31(29)37-4)17-27(35)20-26-19-25-9-11-30(22(2)32(25)39-33(26)36)38-28-12-14-34(3)15-13-28/h3*5-11,16,18-19,28H,12-15,17,20H2,1-4H3
• InChIKey: LBBHASUBZCHMAI-UHFFFAOYSA-N
• XLogP: 17.74
• TPSA: 206.94 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 24
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1576.93
LogP ≤ 5	17.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-methoxy-3-(3-methylphenyl)phenyl]-2-oxopropyl]-8-methyl-7-(1-methylpiperidin-4-yl)oxychromen-2-one?

The IUPAC name of 3-[3-[4-methoxy-3-(3-methylphenyl)phenyl]-2-oxopropyl]-8-methyl-7-(1-methylpiperidin-4-yl)oxychromen-2-one (CID 159298762) is 3-[3-[4-methoxy-3-(3-methylphenyl)phenyl]-2-oxopropyl]-8-methyl-7-(1-methylpiperidin-4-yl)oxychromen-2-one.

What is the SMILES notation for 3-[3-[4-methoxy-3-(3-methylphenyl)phenyl]-2-oxopropyl]-8-methyl-7-(1-methylpiperidin-4-yl)oxychromen-2-one?

The canonical SMILES for 3-[3-[4-methoxy-3-(3-methylphenyl)phenyl]-2-oxopropyl]-8-methyl-7-(1-methylpiperidin-4-yl)oxychromen-2-one is COc1ccc(CC(=O)Cc2cc3ccc(OC4CCN(C)CC4)c(C)c3oc2=O)cc1-c1cccc(C)c1.COc1ccc(CC(=O)Cc2cc3ccc(OC4CCN(C)CC4)c(C)c3oc2=O)cc1-c1cccc(C)c1.COc1ccc(CC(=O)Cc2cc3ccc(OC4CCN(C)CC4)c(C)c3oc2=O)cc1-c1cccc(C)c1.

What is the InChIKey of 3-[3-[4-methoxy-3-(3-methylphenyl)phenyl]-2-oxopropyl]-8-methyl-7-(1-methylpiperidin-4-yl)oxychromen-2-one?

The InChIKey is LBBHASUBZCHMAI-UHFFFAOYSA-N. The full InChI is InChI=1S/3C33H35NO5/c3*1-21-6-5-7-24(16-21)29-18-23(8-10-31(29)37-4)17-27(35)20-26-19-25-9-11-30(22(2)32(25)39-33(26)36)38-28-12-14-34(3)15-13-28/h3*5-11,16,18-19,28H,12-15,17,20H2,1-4H3.

What are the key properties of 3-[3-[4-methoxy-3-(3-methylphenyl)phenyl]-2-oxopropyl]-8-methyl-7-(1-methylpiperidin-4-yl)oxychromen-2-one?

3-[3-[4-methoxy-3-(3-methylphenyl)phenyl]-2-oxopropyl]-8-methyl-7-(1-methylpiperidin-4-yl)oxychromen-2-one has a molecular weight of 1576.93 g/mol, XLogP of 17.74, 24 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-methoxy-3-(3-methylphenyl)phenyl]-2-oxopropyl]-8-methyl-7-(1-methylpiperidin-4-yl)oxychromen-2-one is sourced from PubChem (CID 159298762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).