1-(3,5-difluorophenyl)-4-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]-3-phenoxyazetidin-2-one

C30H26F2N2O3 — CID 139218714

IUPAC1-(3,5-difluorophenyl)-4-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]-3-phenoxyazetidin-2-one
SMILESCCc1ccc(CCOc2ccc(C3C(Oc4ccccc4)C(=O)N3c3cc(F)cc(F)c3)cc2)nc1
InChIInChI=1S/C30H26F2N2O3/c1-2-20-8-11-24(33-19-20)14-15-36-26-12-9-21(10-13-26)28-29(37-27-6-4-3-5-7-27)30(35)34(28)25-17-22(31)16-23(32)18-25/h3-13,16-19,28-29H,2,14-15H2,1H3
InChIKeyGYRBXEKOLFXMSP-UHFFFAOYSA-N
MW500.55 g/mol
LogP6.08
Rot. Bonds9

About 1-(3,5-difluorophenyl)-4-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]-3-phenoxyazetidin-2-one

1-(3,5-difluorophenyl)-4-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]-3-phenoxyazetidin-2-one (PubChem CID 139218714) has the molecular formula C30H26F2N2O3 and a molecular weight of 500.55 g/mol. Its IUPAC name is 1-(3,5-difluorophenyl)-4-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]-3-phenoxyazetidin-2-one.

Molecular Properties

Compound Name1-(3,5-difluorophenyl)-4-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]-3-phenoxyazetidin-2-one
PubChem CID139218714
Molecular FormulaC30H26F2N2O3
Molecular Weight500.55 g/mol
Exact Mass500.19
IUPAC Name1-(3,5-difluorophenyl)-4-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]-3-phenoxyazetidin-2-one
SMILESCCc1ccc(CCOc2ccc(C3C(Oc4ccccc4)C(=O)N3c3cc(F)cc(F)c3)cc2)nc1
InChIInChI=1S/C30H26F2N2O3/c1-2-20-8-11-24(33-19-20)14-15-36-26-12-9-21(10-13-26)28-29(37-27-6-4-3-5-7-27)30(35)34(28)25-17-22(31)16-23(32)18-25/h3-13,16-19,28-29H,2,14-15H2,1H3
InChIKeyGYRBXEKOLFXMSP-UHFFFAOYSA-N
XLogP6.08
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.55
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluorophenyl)-4-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]-3-phenoxyazetidin-2-one?
The IUPAC name of 1-(3,5-difluorophenyl)-4-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]-3-phenoxyazetidin-2-one (CID 139218714) is 1-(3,5-difluorophenyl)-4-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]-3-phenoxyazetidin-2-one.
What is the SMILES notation for 1-(3,5-difluorophenyl)-4-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]-3-phenoxyazetidin-2-one?
The canonical SMILES for 1-(3,5-difluorophenyl)-4-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]-3-phenoxyazetidin-2-one is CCc1ccc(CCOc2ccc(C3C(Oc4ccccc4)C(=O)N3c3cc(F)cc(F)c3)cc2)nc1.
What is the InChIKey of 1-(3,5-difluorophenyl)-4-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]-3-phenoxyazetidin-2-one?
The InChIKey is GYRBXEKOLFXMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F2N2O3/c1-2-20-8-11-24(33-19-20)14-15-36-26-12-9-21(10-13-26)28-29(37-27-6-4-3-5-7-27)30(35)34(28)25-17-22(31)16-23(32)18-25/h3-13,16-19,28-29H,2,14-15H2,1H3.
What are the key properties of 1-(3,5-difluorophenyl)-4-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]-3-phenoxyazetidin-2-one?
1-(3,5-difluorophenyl)-4-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]-3-phenoxyazetidin-2-one has a molecular weight of 500.55 g/mol, XLogP of 6.08, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-difluorophenyl)-4-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]-3-phenoxyazetidin-2-one is sourced from PubChem (CID 139218714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).