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

C30H27FN2O3 — CID 86298503

IUPAC4-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]-1-(4-fluorophenyl)-3-phenoxyazetidin-2-one
SMILESCCc1ccc(CCOc2ccc(C3C(Oc4ccccc4)C(=O)N3c3ccc(F)cc3)cc2)nc1
InChIInChI=1S/C30H27FN2O3/c1-2-21-8-13-24(32-20-21)18-19-35-26-16-9-22(10-17-26)28-29(36-27-6-4-3-5-7-27)30(34)33(28)25-14-11-23(31)12-15-25/h3-17,20,28-29H,2,18-19H2,1H3
InChIKeyDQWCESIGEZYZGR-UHFFFAOYSA-N
MW482.56 g/mol
LogP5.94
Rot. Bonds9

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

4-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]-1-(4-fluorophenyl)-3-phenoxyazetidin-2-one (PubChem CID 86298503) has the molecular formula C30H27FN2O3 and a molecular weight of 482.56 g/mol. Its IUPAC name is 4-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]-1-(4-fluorophenyl)-3-phenoxyazetidin-2-one.

Molecular Properties

Compound Name4-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]-1-(4-fluorophenyl)-3-phenoxyazetidin-2-one
PubChem CID86298503
Molecular FormulaC30H27FN2O3
Molecular Weight482.56 g/mol
Exact Mass482.20
IUPAC Name4-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]-1-(4-fluorophenyl)-3-phenoxyazetidin-2-one
SMILESCCc1ccc(CCOc2ccc(C3C(Oc4ccccc4)C(=O)N3c3ccc(F)cc3)cc2)nc1
InChIInChI=1S/C30H27FN2O3/c1-2-21-8-13-24(32-20-21)18-19-35-26-16-9-22(10-17-26)28-29(36-27-6-4-3-5-7-27)30(34)33(28)25-14-11-23(31)12-15-25/h3-17,20,28-29H,2,18-19H2,1H3
InChIKeyDQWCESIGEZYZGR-UHFFFAOYSA-N
XLogP5.94
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.56
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]-1-(4-fluorophenyl)-3-phenoxyazetidin-2-one?
The IUPAC name of 4-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]-1-(4-fluorophenyl)-3-phenoxyazetidin-2-one (CID 86298503) is 4-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]-1-(4-fluorophenyl)-3-phenoxyazetidin-2-one.
What is the SMILES notation for 4-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]-1-(4-fluorophenyl)-3-phenoxyazetidin-2-one?
The canonical SMILES for 4-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]-1-(4-fluorophenyl)-3-phenoxyazetidin-2-one is CCc1ccc(CCOc2ccc(C3C(Oc4ccccc4)C(=O)N3c3ccc(F)cc3)cc2)nc1.
What is the InChIKey of 4-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]-1-(4-fluorophenyl)-3-phenoxyazetidin-2-one?
The InChIKey is DQWCESIGEZYZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN2O3/c1-2-21-8-13-24(32-20-21)18-19-35-26-16-9-22(10-17-26)28-29(36-27-6-4-3-5-7-27)30(34)33(28)25-14-11-23(31)12-15-25/h3-17,20,28-29H,2,18-19H2,1H3.
What are the key properties of 4-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]-1-(4-fluorophenyl)-3-phenoxyazetidin-2-one?
4-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]-1-(4-fluorophenyl)-3-phenoxyazetidin-2-one has a molecular weight of 482.56 g/mol, XLogP of 5.94, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]-1-(4-fluorophenyl)-3-phenoxyazetidin-2-one is sourced from PubChem (CID 86298503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).