(4S)-3-[4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]butanoyl]-4,5,5-triphenyl-1,3-oxazolidin-2-one

C34H30FNO5 — CID 24983464

IUPAC(4S)-3-[4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]butanoyl]-4,5,5-triphenyl-1,3-oxazolidin-2-one
SMILESO=C(CCCC1(c2ccc(F)cc2)OCCO1)N1C(=O)OC(c2ccccc2)(c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C34H30FNO5/c35-29-20-18-26(19-21-29)33(39-23-24-40-33)22-10-17-30(37)36-31(25-11-4-1-5-12-25)34(41-32(36)38,27-13-6-2-7-14-27)28-15-8-3-9-16-28/h1-9,11-16,18-21,31H,10,17,22-24H2/t31-/m0/s1
InChIKeyGISRHIFKNRUFDG-HKBQPEDESA-N
MW551.61 g/mol
LogP6.86
Rot. Bonds8

About (4S)-3-[4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]butanoyl]-4,5,5-triphenyl-1,3-oxazolidin-2-one

(4S)-3-[4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]butanoyl]-4,5,5-triphenyl-1,3-oxazolidin-2-one (PubChem CID 24983464) has the molecular formula C34H30FNO5 and a molecular weight of 551.61 g/mol. Its IUPAC name is (4S)-3-[4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]butanoyl]-4,5,5-triphenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]butanoyl]-4,5,5-triphenyl-1,3-oxazolidin-2-one
PubChem CID24983464
Molecular FormulaC34H30FNO5
Molecular Weight551.61 g/mol
Exact Mass551.21
IUPAC Name(4S)-3-[4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]butanoyl]-4,5,5-triphenyl-1,3-oxazolidin-2-one
SMILESO=C(CCCC1(c2ccc(F)cc2)OCCO1)N1C(=O)OC(c2ccccc2)(c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C34H30FNO5/c35-29-20-18-26(19-21-29)33(39-23-24-40-33)22-10-17-30(37)36-31(25-11-4-1-5-12-25)34(41-32(36)38,27-13-6-2-7-14-27)28-15-8-3-9-16-28/h1-9,11-16,18-21,31H,10,17,22-24H2/t31-/m0/s1
InChIKeyGISRHIFKNRUFDG-HKBQPEDESA-N
XLogP6.86
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.61
LogP ≤ 56.86
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)-1,3-dioxolan-2-yl]butanoyl]-4,5,5-triphenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]butanoyl]-4,5,5-triphenyl-1,3-oxazolidin-2-one (CID 24983464) is (4S)-3-[4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]butanoyl]-4,5,5-triphenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]butanoyl]-4,5,5-triphenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]butanoyl]-4,5,5-triphenyl-1,3-oxazolidin-2-one is O=C(CCCC1(c2ccc(F)cc2)OCCO1)N1C(=O)OC(c2ccccc2)(c2ccccc2)[C@@H]1c1ccccc1.
What is the InChIKey of (4S)-3-[4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]butanoyl]-4,5,5-triphenyl-1,3-oxazolidin-2-one?
The InChIKey is GISRHIFKNRUFDG-HKBQPEDESA-N. The full InChI is InChI=1S/C34H30FNO5/c35-29-20-18-26(19-21-29)33(39-23-24-40-33)22-10-17-30(37)36-31(25-11-4-1-5-12-25)34(41-32(36)38,27-13-6-2-7-14-27)28-15-8-3-9-16-28/h1-9,11-16,18-21,31H,10,17,22-24H2/t31-/m0/s1.
What are the key properties of (4S)-3-[4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]butanoyl]-4,5,5-triphenyl-1,3-oxazolidin-2-one?
(4S)-3-[4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]butanoyl]-4,5,5-triphenyl-1,3-oxazolidin-2-one has a molecular weight of 551.61 g/mol, XLogP of 6.86, 8 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)-1,3-dioxolan-2-yl]butanoyl]-4,5,5-triphenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 24983464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).