(4S)-3-[4-[2-(4-fluorophenyl)-5,5-dimethyl-1,3-dioxan-2-yl]butanoyl]-4-phenyl-1,3-oxazolidin-2-one

C25H28FNO5 — CID 25112456

IUPAC(4S)-3-[4-[2-(4-fluorophenyl)-5,5-dimethyl-1,3-dioxan-2-yl]butanoyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESCC1(C)COC(CCCC(=O)N2C(=O)OC[C@@H]2c2ccccc2)(c2ccc(F)cc2)OC1
InChIInChI=1S/C25H28FNO5/c1-24(2)16-31-25(32-17-24,19-10-12-20(26)13-11-19)14-6-9-22(28)27-21(15-30-23(27)29)18-7-4-3-5-8-18/h3-5,7-8,10-13,21H,6,9,14-17H2,1-2H3/t21-/m1/s1
InChIKeyICBDENTVWHDYNX-OAQYLSRUSA-N
MW441.50 g/mol
LogP4.94
Rot. Bonds6

About (4S)-3-[4-[2-(4-fluorophenyl)-5,5-dimethyl-1,3-dioxan-2-yl]butanoyl]-4-phenyl-1,3-oxazolidin-2-one

(4S)-3-[4-[2-(4-fluorophenyl)-5,5-dimethyl-1,3-dioxan-2-yl]butanoyl]-4-phenyl-1,3-oxazolidin-2-one (PubChem CID 25112456) has the molecular formula C25H28FNO5 and a molecular weight of 441.50 g/mol. Its IUPAC name is (4S)-3-[4-[2-(4-fluorophenyl)-5,5-dimethyl-1,3-dioxan-2-yl]butanoyl]-4-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[4-[2-(4-fluorophenyl)-5,5-dimethyl-1,3-dioxan-2-yl]butanoyl]-4-phenyl-1,3-oxazolidin-2-one
PubChem CID25112456
Molecular FormulaC25H28FNO5
Molecular Weight441.50 g/mol
Exact Mass441.20
IUPAC Name(4S)-3-[4-[2-(4-fluorophenyl)-5,5-dimethyl-1,3-dioxan-2-yl]butanoyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESCC1(C)COC(CCCC(=O)N2C(=O)OC[C@@H]2c2ccccc2)(c2ccc(F)cc2)OC1
InChIInChI=1S/C25H28FNO5/c1-24(2)16-31-25(32-17-24,19-10-12-20(26)13-11-19)14-6-9-22(28)27-21(15-30-23(27)29)18-7-4-3-5-8-18/h3-5,7-8,10-13,21H,6,9,14-17H2,1-2H3/t21-/m1/s1
InChIKeyICBDENTVWHDYNX-OAQYLSRUSA-N
XLogP4.94
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.50
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[4-[2-(4-fluorophenyl)-5,5-dimethyl-1,3-dioxan-2-yl]butanoyl]-4-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[4-[2-(4-fluorophenyl)-5,5-dimethyl-1,3-dioxan-2-yl]butanoyl]-4-phenyl-1,3-oxazolidin-2-one (CID 25112456) is (4S)-3-[4-[2-(4-fluorophenyl)-5,5-dimethyl-1,3-dioxan-2-yl]butanoyl]-4-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[4-[2-(4-fluorophenyl)-5,5-dimethyl-1,3-dioxan-2-yl]butanoyl]-4-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[4-[2-(4-fluorophenyl)-5,5-dimethyl-1,3-dioxan-2-yl]butanoyl]-4-phenyl-1,3-oxazolidin-2-one is CC1(C)COC(CCCC(=O)N2C(=O)OC[C@@H]2c2ccccc2)(c2ccc(F)cc2)OC1.
What is the InChIKey of (4S)-3-[4-[2-(4-fluorophenyl)-5,5-dimethyl-1,3-dioxan-2-yl]butanoyl]-4-phenyl-1,3-oxazolidin-2-one?
The InChIKey is ICBDENTVWHDYNX-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H28FNO5/c1-24(2)16-31-25(32-17-24,19-10-12-20(26)13-11-19)14-6-9-22(28)27-21(15-30-23(27)29)18-7-4-3-5-8-18/h3-5,7-8,10-13,21H,6,9,14-17H2,1-2H3/t21-/m1/s1.
What are the key properties of (4S)-3-[4-[2-(4-fluorophenyl)-5,5-dimethyl-1,3-dioxan-2-yl]butanoyl]-4-phenyl-1,3-oxazolidin-2-one?
(4S)-3-[4-[2-(4-fluorophenyl)-5,5-dimethyl-1,3-dioxan-2-yl]butanoyl]-4-phenyl-1,3-oxazolidin-2-one has a molecular weight of 441.50 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[4-[2-(4-fluorophenyl)-5,5-dimethyl-1,3-dioxan-2-yl]butanoyl]-4-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 25112456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).