(4S)-3-[(E,2R,3S)-4-bromo-3-hydroxy-2-(2-iodoethyl)-5-phenylpent-4-enoyl]-4-phenyl-1,3-oxazolidin-2-one

C22H21BrINO4 — CID 11467238

IUPAC(4S)-3-[(E,2R,3S)-4-bromo-3-hydroxy-2-(2-iodoethyl)-5-phenylpent-4-enoyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESO=C1OC[C@H](c2ccccc2)N1C(=O)[C@H](CCI)[C@H](O)/C(Br)=C\c1ccccc1
InChIInChI=1S/C22H21BrINO4/c23-18(13-15-7-3-1-4-8-15)20(26)17(11-12-24)21(27)25-19(14-29-22(25)28)16-9-5-2-6-10-16/h1-10,13,17,19-20,26H,11-12,14H2/b18-13+/t17-,19-,20+/m1/s1
InChIKeyFAFIFNXWOOYVQX-FGMBITAOSA-N
MW570.22 g/mol
LogP4.94
Rot. Bonds7

About (4S)-3-[(E,2R,3S)-4-bromo-3-hydroxy-2-(2-iodoethyl)-5-phenylpent-4-enoyl]-4-phenyl-1,3-oxazolidin-2-one

(4S)-3-[(E,2R,3S)-4-bromo-3-hydroxy-2-(2-iodoethyl)-5-phenylpent-4-enoyl]-4-phenyl-1,3-oxazolidin-2-one (PubChem CID 11467238) has the molecular formula C22H21BrINO4 and a molecular weight of 570.22 g/mol. Its IUPAC name is (4S)-3-[(E,2R,3S)-4-bromo-3-hydroxy-2-(2-iodoethyl)-5-phenylpent-4-enoyl]-4-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[(E,2R,3S)-4-bromo-3-hydroxy-2-(2-iodoethyl)-5-phenylpent-4-enoyl]-4-phenyl-1,3-oxazolidin-2-one
PubChem CID11467238
Molecular FormulaC22H21BrINO4
Molecular Weight570.22 g/mol
Exact Mass568.97
IUPAC Name(4S)-3-[(E,2R,3S)-4-bromo-3-hydroxy-2-(2-iodoethyl)-5-phenylpent-4-enoyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESO=C1OC[C@H](c2ccccc2)N1C(=O)[C@H](CCI)[C@H](O)/C(Br)=C\c1ccccc1
InChIInChI=1S/C22H21BrINO4/c23-18(13-15-7-3-1-4-8-15)20(26)17(11-12-24)21(27)25-19(14-29-22(25)28)16-9-5-2-6-10-16/h1-10,13,17,19-20,26H,11-12,14H2/b18-13+/t17-,19-,20+/m1/s1
InChIKeyFAFIFNXWOOYVQX-FGMBITAOSA-N
XLogP4.94
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.22
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4S)-3-[(E,2R,3S)-4-bromo-3-hydroxy-2-(2-iodoethyl)-5-phenylpent-4-enoyl]-4-phenyl-1,3-oxazolidin-2-one with MolForge

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Launch Full Analysis

Related Compounds

(4S)-3-[(2S)-2-[(1R)-1-hydroxyethyl]hexanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 134837890
(2R,3R)-1,4-bis[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-2,3-diphenylbutane-1,4-dione
CID 10482928
4-phenyl-3-(2-phenylpropanoyl)-1,3-oxazolidin-2-one
CID 59942448
(4S)-4-phenyl-3-[(2R)-2-[(1S)-1-phenylethyl]pent-4-enoyl]-1,3-oxazolidin-2-one
CID 126708215
3-(3-methylbutanoyl)-4-phenyl-1,3-oxazolidin-2-one
CID 67991997
(3R,4S)-4-methyl-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]hept-6-enoic acid
CID 146545185
4-methyl-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]hept-6-enoic acid
CID 146545188
(4R)-3-[(2R,3S)-2-bromo-3-(4-bromophenyl)-4-cyclopropylbutanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 69371552
3-[(2R)-2-methyl-3-phenylpropanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 145030895
(4R)-3-[(2S,3R)-2-bromo-3-(4-bromophenyl)-3-hydroxypropanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 102063274
(4S)-3-[(2S,3S)-2-bromo-3-hydroxy-3-(4-phenylphenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 102063290
(4R)-3-[(2R,3R)-2-bromo-3-(2-bromophenyl)-3-hydroxypropanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 102063279

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(E,2R,3S)-4-bromo-3-hydroxy-2-(2-iodoethyl)-5-phenylpent-4-enoyl]-4-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[(E,2R,3S)-4-bromo-3-hydroxy-2-(2-iodoethyl)-5-phenylpent-4-enoyl]-4-phenyl-1,3-oxazolidin-2-one (CID 11467238) is (4S)-3-[(E,2R,3S)-4-bromo-3-hydroxy-2-(2-iodoethyl)-5-phenylpent-4-enoyl]-4-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[(E,2R,3S)-4-bromo-3-hydroxy-2-(2-iodoethyl)-5-phenylpent-4-enoyl]-4-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[(E,2R,3S)-4-bromo-3-hydroxy-2-(2-iodoethyl)-5-phenylpent-4-enoyl]-4-phenyl-1,3-oxazolidin-2-one is O=C1OC[C@H](c2ccccc2)N1C(=O)[C@H](CCI)[C@H](O)/C(Br)=C\c1ccccc1.
What is the InChIKey of (4S)-3-[(E,2R,3S)-4-bromo-3-hydroxy-2-(2-iodoethyl)-5-phenylpent-4-enoyl]-4-phenyl-1,3-oxazolidin-2-one?
The InChIKey is FAFIFNXWOOYVQX-FGMBITAOSA-N. The full InChI is InChI=1S/C22H21BrINO4/c23-18(13-15-7-3-1-4-8-15)20(26)17(11-12-24)21(27)25-19(14-29-22(25)28)16-9-5-2-6-10-16/h1-10,13,17,19-20,26H,11-12,14H2/b18-13+/t17-,19-,20+/m1/s1.
What are the key properties of (4S)-3-[(E,2R,3S)-4-bromo-3-hydroxy-2-(2-iodoethyl)-5-phenylpent-4-enoyl]-4-phenyl-1,3-oxazolidin-2-one?
(4S)-3-[(E,2R,3S)-4-bromo-3-hydroxy-2-(2-iodoethyl)-5-phenylpent-4-enoyl]-4-phenyl-1,3-oxazolidin-2-one has a molecular weight of 570.22 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(E,2R,3S)-4-bromo-3-hydroxy-2-(2-iodoethyl)-5-phenylpent-4-enoyl]-4-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 11467238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).