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

C31H32FNO5 — CID 24983466

IUPAC(4S)-3-[4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]butanoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@@H]1N(C(=O)CCCC2(c3ccc(F)cc3)OCCO2)C(=O)OC1(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H32FNO5/c1-22(2)28-31(24-10-5-3-6-11-24,25-12-7-4-8-13-25)38-29(35)33(28)27(34)14-9-19-30(36-20-21-37-30)23-15-17-26(32)18-16-23/h3-8,10-13,15-18,22,28H,9,14,19-21H2,1-2H3/t28-/m0/s1
InChIKeyJJHIQHBEVNLCOK-NDEPHWFRSA-N
MW517.60 g/mol
LogP6.14
Rot. Bonds8

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

(4S)-3-[4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]butanoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 24983466) has the molecular formula C31H32FNO5 and a molecular weight of 517.60 g/mol. Its IUPAC name is (4S)-3-[4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]butanoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]butanoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID24983466
Molecular FormulaC31H32FNO5
Molecular Weight517.60 g/mol
Exact Mass517.23
IUPAC Name(4S)-3-[4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]butanoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@@H]1N(C(=O)CCCC2(c3ccc(F)cc3)OCCO2)C(=O)OC1(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H32FNO5/c1-22(2)28-31(24-10-5-3-6-11-24,25-12-7-4-8-13-25)38-29(35)33(28)27(34)14-9-19-30(36-20-21-37-30)23-15-17-26(32)18-16-23/h3-8,10-13,15-18,22,28H,9,14,19-21H2,1-2H3/t28-/m0/s1
InChIKeyJJHIQHBEVNLCOK-NDEPHWFRSA-N
XLogP6.14
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.60
LogP ≤ 56.14
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]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]butanoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one (CID 24983466) is (4S)-3-[4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]butanoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]butanoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]butanoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one is CC(C)[C@@H]1N(C(=O)CCCC2(c3ccc(F)cc3)OCCO2)C(=O)OC1(c1ccccc1)c1ccccc1.
What is the InChIKey of (4S)-3-[4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]butanoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is JJHIQHBEVNLCOK-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H32FNO5/c1-22(2)28-31(24-10-5-3-6-11-24,25-12-7-4-8-13-25)38-29(35)33(28)27(34)14-9-19-30(36-20-21-37-30)23-15-17-26(32)18-16-23/h3-8,10-13,15-18,22,28H,9,14,19-21H2,1-2H3/t28-/m0/s1.
What are the key properties of (4S)-3-[4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]butanoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]butanoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 517.60 g/mol, XLogP of 6.14, 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]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 24983466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).