1-[4-[(2R)-2-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-6-hydroxy-4-methyl-2H-chromen-3-yl]phenyl]propan-2-one

C32H35NO4 — CID 161153783

About 1-[4-[(2R)-2-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-6-hydroxy-4-methyl-2H-chromen-3-yl]phenyl]propan-2-one

1-[4-[(2R)-2-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-6-hydroxy-4-methyl-2H-chromen-3-yl]phenyl]propan-2-one (PubChem CID 161153783) has the molecular formula C32H35NO4 and a molecular weight of 497.64 g/mol. Its IUPAC name is 1-[4-[(2R)-2-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-6-hydroxy-4-methyl-2H-chromen-3-yl]phenyl]propan-2-one.

Molecular Properties

• Compound Name: 1-[4-[(2R)-2-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-6-hydroxy-4-methyl-2H-chromen-3-yl]phenyl]propan-2-one
• PubChem CID: 161153783
• Molecular Formula: C32H35NO4
• Molecular Weight: 497.64 g/mol
• Exact Mass: 497.26
• IUPAC Name: 1-[4-[(2R)-2-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-6-hydroxy-4-methyl-2H-chromen-3-yl]phenyl]propan-2-one
• SMILES: CCC1CN(CCOc2ccc([C@H]3Oc4ccc(O)cc4C(C)=C3c3ccc(CC(C)=O)cc3)cc2)C1
• InChI: InChI=1S/C32H35NO4/c1-4-23-19-33(20-23)15-16-36-28-12-9-26(10-13-28)32-31(25-7-5-24(6-8-25)17-21(2)34)22(3)29-18-27(35)11-14-30(29)37-32/h5-14,18,23,32,35H,4,15-17,19-20H2,1-3H3/t32-/m1/s1
• InChIKey: ROSXVYGETCKKJL-JGCGQSQUSA-N
• XLogP: 6.31
• TPSA: 59.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.64
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2R)-2-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-6-hydroxy-4-methyl-2H-chromen-3-yl]phenyl]propan-2-one?

The IUPAC name of 1-[4-[(2R)-2-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-6-hydroxy-4-methyl-2H-chromen-3-yl]phenyl]propan-2-one (CID 161153783) is 1-[4-[(2R)-2-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-6-hydroxy-4-methyl-2H-chromen-3-yl]phenyl]propan-2-one.

What is the SMILES notation for 1-[4-[(2R)-2-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-6-hydroxy-4-methyl-2H-chromen-3-yl]phenyl]propan-2-one?

The canonical SMILES for 1-[4-[(2R)-2-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-6-hydroxy-4-methyl-2H-chromen-3-yl]phenyl]propan-2-one is CCC1CN(CCOc2ccc([C@H]3Oc4ccc(O)cc4C(C)=C3c3ccc(CC(C)=O)cc3)cc2)C1.

What is the InChIKey of 1-[4-[(2R)-2-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-6-hydroxy-4-methyl-2H-chromen-3-yl]phenyl]propan-2-one?

The InChIKey is ROSXVYGETCKKJL-JGCGQSQUSA-N. The full InChI is InChI=1S/C32H35NO4/c1-4-23-19-33(20-23)15-16-36-28-12-9-26(10-13-28)32-31(25-7-5-24(6-8-25)17-21(2)34)22(3)29-18-27(35)11-14-30(29)37-32/h5-14,18,23,32,35H,4,15-17,19-20H2,1-3H3/t32-/m1/s1.

What are the key properties of 1-[4-[(2R)-2-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-6-hydroxy-4-methyl-2H-chromen-3-yl]phenyl]propan-2-one?

1-[4-[(2R)-2-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-6-hydroxy-4-methyl-2H-chromen-3-yl]phenyl]propan-2-one has a molecular weight of 497.64 g/mol, XLogP of 6.31, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(2R)-2-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-6-hydroxy-4-methyl-2H-chromen-3-yl]phenyl]propan-2-one is sourced from PubChem (CID 161153783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).