1,3-bis[2-(4-fluorophenyl)-5-methyl-1,3-dioxan-5-yl]propan-2-one

C25H28F2O5 — CID 54352404

IUPAC1,3-bis[2-(4-fluorophenyl)-5-methyl-1,3-dioxan-5-yl]propan-2-one
SMILESCC1(CC(=O)CC2(C)COC(c3ccc(F)cc3)OC2)COC(c2ccc(F)cc2)OC1
InChIInChI=1S/C25H28F2O5/c1-24(13-29-22(30-14-24)17-3-7-19(26)8-4-17)11-21(28)12-25(2)15-31-23(32-16-25)18-5-9-20(27)10-6-18/h3-10,22-23H,11-16H2,1-2H3
InChIKeyUGRPKKQAYXDJLP-UHFFFAOYSA-N
MW446.49 g/mol
LogP5.12
Rot. Bonds6

About 1,3-bis[2-(4-fluorophenyl)-5-methyl-1,3-dioxan-5-yl]propan-2-one

1,3-bis[2-(4-fluorophenyl)-5-methyl-1,3-dioxan-5-yl]propan-2-one (PubChem CID 54352404) has the molecular formula C25H28F2O5 and a molecular weight of 446.49 g/mol. Its IUPAC name is 1,3-bis[2-(4-fluorophenyl)-5-methyl-1,3-dioxan-5-yl]propan-2-one.

Molecular Properties

Compound Name1,3-bis[2-(4-fluorophenyl)-5-methyl-1,3-dioxan-5-yl]propan-2-one
PubChem CID54352404
Molecular FormulaC25H28F2O5
Molecular Weight446.49 g/mol
Exact Mass446.19
IUPAC Name1,3-bis[2-(4-fluorophenyl)-5-methyl-1,3-dioxan-5-yl]propan-2-one
SMILESCC1(CC(=O)CC2(C)COC(c3ccc(F)cc3)OC2)COC(c2ccc(F)cc2)OC1
InChIInChI=1S/C25H28F2O5/c1-24(13-29-22(30-14-24)17-3-7-19(26)8-4-17)11-21(28)12-25(2)15-31-23(32-16-25)18-5-9-20(27)10-6-18/h3-10,22-23H,11-16H2,1-2H3
InChIKeyUGRPKKQAYXDJLP-UHFFFAOYSA-N
XLogP5.12
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.49
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[2-(4-fluorophenyl)-5-methyl-1,3-dioxan-5-yl]propan-2-one?
The IUPAC name of 1,3-bis[2-(4-fluorophenyl)-5-methyl-1,3-dioxan-5-yl]propan-2-one (CID 54352404) is 1,3-bis[2-(4-fluorophenyl)-5-methyl-1,3-dioxan-5-yl]propan-2-one.
What is the SMILES notation for 1,3-bis[2-(4-fluorophenyl)-5-methyl-1,3-dioxan-5-yl]propan-2-one?
The canonical SMILES for 1,3-bis[2-(4-fluorophenyl)-5-methyl-1,3-dioxan-5-yl]propan-2-one is CC1(CC(=O)CC2(C)COC(c3ccc(F)cc3)OC2)COC(c2ccc(F)cc2)OC1.
What is the InChIKey of 1,3-bis[2-(4-fluorophenyl)-5-methyl-1,3-dioxan-5-yl]propan-2-one?
The InChIKey is UGRPKKQAYXDJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2O5/c1-24(13-29-22(30-14-24)17-3-7-19(26)8-4-17)11-21(28)12-25(2)15-31-23(32-16-25)18-5-9-20(27)10-6-18/h3-10,22-23H,11-16H2,1-2H3.
What are the key properties of 1,3-bis[2-(4-fluorophenyl)-5-methyl-1,3-dioxan-5-yl]propan-2-one?
1,3-bis[2-(4-fluorophenyl)-5-methyl-1,3-dioxan-5-yl]propan-2-one has a molecular weight of 446.49 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[2-(4-fluorophenyl)-5-methyl-1,3-dioxan-5-yl]propan-2-one is sourced from PubChem (CID 54352404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).