2-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-3-(5-fluoro-3-pyridinyl)-4-methyl-2H-chromen-6-ol

C28H29FN2O3 — CID 158480360

About 2-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-3-(5-fluoro-3-pyridinyl)-4-methyl-2H-chromen-6-ol

2-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-3-(5-fluoro-3-pyridinyl)-4-methyl-2H-chromen-6-ol (PubChem CID 158480360) has the molecular formula C28H29FN2O3 and a molecular weight of 460.55 g/mol. Its IUPAC name is 2-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-3-(5-fluoro-3-pyridinyl)-4-methyl-2H-chromen-6-ol.

Molecular Properties

• Compound Name: 2-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-3-(5-fluoro-3-pyridinyl)-4-methyl-2H-chromen-6-ol
• PubChem CID: 158480360
• Molecular Formula: C28H29FN2O3
• Molecular Weight: 460.55 g/mol
• Exact Mass: 460.22
• IUPAC Name: 2-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-3-(5-fluoro-3-pyridinyl)-4-methyl-2H-chromen-6-ol
• SMILES: CCC1CN(CCOc2ccc(C3Oc4ccc(O)cc4C(C)=C3c3cncc(F)c3)cc2)C1
• InChI: InChI=1S/C28H29FN2O3/c1-3-19-16-31(17-19)10-11-33-24-7-4-20(5-8-24)28-27(21-12-22(29)15-30-14-21)18(2)25-13-23(32)6-9-26(25)34-28/h4-9,12-15,19,28,32H,3,10-11,16-17H2,1-2H3
• InChIKey: MHCVTXNHQUJRAH-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 54.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.55
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-3-(5-fluoro-3-pyridinyl)-4-methyl-2H-chromen-6-ol?

The IUPAC name of 2-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-3-(5-fluoro-3-pyridinyl)-4-methyl-2H-chromen-6-ol (CID 158480360) is 2-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-3-(5-fluoro-3-pyridinyl)-4-methyl-2H-chromen-6-ol.

What is the SMILES notation for 2-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-3-(5-fluoro-3-pyridinyl)-4-methyl-2H-chromen-6-ol?

The canonical SMILES for 2-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-3-(5-fluoro-3-pyridinyl)-4-methyl-2H-chromen-6-ol is CCC1CN(CCOc2ccc(C3Oc4ccc(O)cc4C(C)=C3c3cncc(F)c3)cc2)C1.

What is the InChIKey of 2-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-3-(5-fluoro-3-pyridinyl)-4-methyl-2H-chromen-6-ol?

The InChIKey is MHCVTXNHQUJRAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN2O3/c1-3-19-16-31(17-19)10-11-33-24-7-4-20(5-8-24)28-27(21-12-22(29)15-30-14-21)18(2)25-13-23(32)6-9-26(25)34-28/h4-9,12-15,19,28,32H,3,10-11,16-17H2,1-2H3.

What are the key properties of 2-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-3-(5-fluoro-3-pyridinyl)-4-methyl-2H-chromen-6-ol?

2-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-3-(5-fluoro-3-pyridinyl)-4-methyl-2H-chromen-6-ol has a molecular weight of 460.55 g/mol, XLogP of 5.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-3-(5-fluoro-3-pyridinyl)-4-methyl-2H-chromen-6-ol is sourced from PubChem (CID 158480360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).