(4R)-4-benzyl-3-[(Z,2S)-6,6,6-trifluoro-5-iodo-2-triethylsilyloxyhex-4-enoyl]-1,3-oxazolidin-2-one

C22H29F3INO4Si — CID 88566430

IUPAC(4R)-4-benzyl-3-[(Z,2S)-6,6,6-trifluoro-5-iodo-2-triethylsilyloxyhex-4-enoyl]-1,3-oxazolidin-2-one
SMILESCC[Si](CC)(CC)O[C@@H](C/C=C(\I)C(F)(F)F)C(=O)N1C(=O)OC[C@H]1Cc1ccccc1
InChIInChI=1S/C22H29F3INO4Si/c1-4-32(5-2,6-3)31-18(12-13-19(26)22(23,24)25)20(28)27-17(15-30-21(27)29)14-16-10-8-7-9-11-16/h7-11,13,17-18H,4-6,12,14-15H2,1-3H3/b19-13-/t17-,18+/m1/s1
InChIKeyCXBGKIIDUVCDHP-FHMALFGCSA-N
MW583.46 g/mol
LogP6.24
Rot. Bonds10

About (4R)-4-benzyl-3-[(Z,2S)-6,6,6-trifluoro-5-iodo-2-triethylsilyloxyhex-4-enoyl]-1,3-oxazolidin-2-one

(4R)-4-benzyl-3-[(Z,2S)-6,6,6-trifluoro-5-iodo-2-triethylsilyloxyhex-4-enoyl]-1,3-oxazolidin-2-one (PubChem CID 88566430) has the molecular formula C22H29F3INO4Si and a molecular weight of 583.46 g/mol. Its IUPAC name is (4R)-4-benzyl-3-[(Z,2S)-6,6,6-trifluoro-5-iodo-2-triethylsilyloxyhex-4-enoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-4-benzyl-3-[(Z,2S)-6,6,6-trifluoro-5-iodo-2-triethylsilyloxyhex-4-enoyl]-1,3-oxazolidin-2-one
PubChem CID88566430
Molecular FormulaC22H29F3INO4Si
Molecular Weight583.46 g/mol
Exact Mass583.09
IUPAC Name(4R)-4-benzyl-3-[(Z,2S)-6,6,6-trifluoro-5-iodo-2-triethylsilyloxyhex-4-enoyl]-1,3-oxazolidin-2-one
SMILESCC[Si](CC)(CC)O[C@@H](C/C=C(\I)C(F)(F)F)C(=O)N1C(=O)OC[C@H]1Cc1ccccc1
InChIInChI=1S/C22H29F3INO4Si/c1-4-32(5-2,6-3)31-18(12-13-19(26)22(23,24)25)20(28)27-17(15-30-21(27)29)14-16-10-8-7-9-11-16/h7-11,13,17-18H,4-6,12,14-15H2,1-3H3/b19-13-/t17-,18+/m1/s1
InChIKeyCXBGKIIDUVCDHP-FHMALFGCSA-N
XLogP6.24
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.46
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-benzyl-3-[(Z,2S)-6,6,6-trifluoro-5-iodo-2-triethylsilyloxyhex-4-enoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-4-benzyl-3-[(Z,2S)-6,6,6-trifluoro-5-iodo-2-triethylsilyloxyhex-4-enoyl]-1,3-oxazolidin-2-one (CID 88566430) is (4R)-4-benzyl-3-[(Z,2S)-6,6,6-trifluoro-5-iodo-2-triethylsilyloxyhex-4-enoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-4-benzyl-3-[(Z,2S)-6,6,6-trifluoro-5-iodo-2-triethylsilyloxyhex-4-enoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-4-benzyl-3-[(Z,2S)-6,6,6-trifluoro-5-iodo-2-triethylsilyloxyhex-4-enoyl]-1,3-oxazolidin-2-one is CC[Si](CC)(CC)O[C@@H](C/C=C(\I)C(F)(F)F)C(=O)N1C(=O)OC[C@H]1Cc1ccccc1.
What is the InChIKey of (4R)-4-benzyl-3-[(Z,2S)-6,6,6-trifluoro-5-iodo-2-triethylsilyloxyhex-4-enoyl]-1,3-oxazolidin-2-one?
The InChIKey is CXBGKIIDUVCDHP-FHMALFGCSA-N. The full InChI is InChI=1S/C22H29F3INO4Si/c1-4-32(5-2,6-3)31-18(12-13-19(26)22(23,24)25)20(28)27-17(15-30-21(27)29)14-16-10-8-7-9-11-16/h7-11,13,17-18H,4-6,12,14-15H2,1-3H3/b19-13-/t17-,18+/m1/s1.
What are the key properties of (4R)-4-benzyl-3-[(Z,2S)-6,6,6-trifluoro-5-iodo-2-triethylsilyloxyhex-4-enoyl]-1,3-oxazolidin-2-one?
(4R)-4-benzyl-3-[(Z,2S)-6,6,6-trifluoro-5-iodo-2-triethylsilyloxyhex-4-enoyl]-1,3-oxazolidin-2-one has a molecular weight of 583.46 g/mol, XLogP of 6.24, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-benzyl-3-[(Z,2S)-6,6,6-trifluoro-5-iodo-2-triethylsilyloxyhex-4-enoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 88566430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).