4-(2,5-difluorophenyl)-4-(oxan-2-yloxy)-3-phenylbutan-2-one

C21H22F2O3 — CID 68869589

IUPAC4-(2,5-difluorophenyl)-4-(oxan-2-yloxy)-3-phenylbutan-2-one
SMILESCC(=O)C(c1ccccc1)C(OC1CCCCO1)c1cc(F)ccc1F
InChIInChI=1S/C21H22F2O3/c1-14(24)20(15-7-3-2-4-8-15)21(26-19-9-5-6-12-25-19)17-13-16(22)10-11-18(17)23/h2-4,7-8,10-11,13,19-21H,5-6,9,12H2,1H3
InChIKeySXAGGGKUMJDEHI-UHFFFAOYSA-N
MW360.40 g/mol
LogP4.92
Rot. Bonds6

About 4-(2,5-difluorophenyl)-4-(oxan-2-yloxy)-3-phenylbutan-2-one

4-(2,5-difluorophenyl)-4-(oxan-2-yloxy)-3-phenylbutan-2-one (PubChem CID 68869589) has the molecular formula C21H22F2O3 and a molecular weight of 360.40 g/mol. Its IUPAC name is 4-(2,5-difluorophenyl)-4-(oxan-2-yloxy)-3-phenylbutan-2-one.

Molecular Properties

Compound Name4-(2,5-difluorophenyl)-4-(oxan-2-yloxy)-3-phenylbutan-2-one
PubChem CID68869589
Molecular FormulaC21H22F2O3
Molecular Weight360.40 g/mol
Exact Mass360.15
IUPAC Name4-(2,5-difluorophenyl)-4-(oxan-2-yloxy)-3-phenylbutan-2-one
SMILESCC(=O)C(c1ccccc1)C(OC1CCCCO1)c1cc(F)ccc1F
InChIInChI=1S/C21H22F2O3/c1-14(24)20(15-7-3-2-4-8-15)21(26-19-9-5-6-12-25-19)17-13-16(22)10-11-18(17)23/h2-4,7-8,10-11,13,19-21H,5-6,9,12H2,1H3
InChIKeySXAGGGKUMJDEHI-UHFFFAOYSA-N
XLogP4.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2,5-difluorophenyl)-4-(oxan-2-yloxy)-3-phenylbutan-2-one?
The IUPAC name of 4-(2,5-difluorophenyl)-4-(oxan-2-yloxy)-3-phenylbutan-2-one (CID 68869589) is 4-(2,5-difluorophenyl)-4-(oxan-2-yloxy)-3-phenylbutan-2-one.
What is the SMILES notation for 4-(2,5-difluorophenyl)-4-(oxan-2-yloxy)-3-phenylbutan-2-one?
The canonical SMILES for 4-(2,5-difluorophenyl)-4-(oxan-2-yloxy)-3-phenylbutan-2-one is CC(=O)C(c1ccccc1)C(OC1CCCCO1)c1cc(F)ccc1F.
What is the InChIKey of 4-(2,5-difluorophenyl)-4-(oxan-2-yloxy)-3-phenylbutan-2-one?
The InChIKey is SXAGGGKUMJDEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2O3/c1-14(24)20(15-7-3-2-4-8-15)21(26-19-9-5-6-12-25-19)17-13-16(22)10-11-18(17)23/h2-4,7-8,10-11,13,19-21H,5-6,9,12H2,1H3.
What are the key properties of 4-(2,5-difluorophenyl)-4-(oxan-2-yloxy)-3-phenylbutan-2-one?
4-(2,5-difluorophenyl)-4-(oxan-2-yloxy)-3-phenylbutan-2-one has a molecular weight of 360.40 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-difluorophenyl)-4-(oxan-2-yloxy)-3-phenylbutan-2-one is sourced from PubChem (CID 68869589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).