5-benzyl-1,6-bis[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-[(4-fluorophenyl)methyl]hex-2-ene-1,6-dione

C40H37FN2O6 — CID 123489448

IUPAC5-benzyl-1,6-bis[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-[(4-fluorophenyl)methyl]hex-2-ene-1,6-dione
SMILESO=C1OC[C@H](Cc2ccccc2)N1C(=O)C(=CCC(Cc1ccccc1)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)Cc1ccc(F)cc1
InChIInChI=1S/C40H37FN2O6/c41-34-20-16-31(17-21-34)23-33(38(45)43-36(27-49-40(43)47)25-30-14-8-3-9-15-30)19-18-32(22-28-10-4-1-5-11-28)37(44)42-35(26-48-39(42)46)24-29-12-6-2-7-13-29/h1-17,19-21,32,35-36H,18,22-27H2/t32?,35-,36-/m0/s1
InChIKeySPQUDSBRZUYGMW-YHAMMETKSA-N
MW660.74 g/mol
LogP6.72
Rot. Bonds12

About 5-benzyl-1,6-bis[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-[(4-fluorophenyl)methyl]hex-2-ene-1,6-dione

5-benzyl-1,6-bis[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-[(4-fluorophenyl)methyl]hex-2-ene-1,6-dione (PubChem CID 123489448) has the molecular formula C40H37FN2O6 and a molecular weight of 660.74 g/mol. Its IUPAC name is 5-benzyl-1,6-bis[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-[(4-fluorophenyl)methyl]hex-2-ene-1,6-dione.

Molecular Properties

Compound Name5-benzyl-1,6-bis[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-[(4-fluorophenyl)methyl]hex-2-ene-1,6-dione
PubChem CID123489448
Molecular FormulaC40H37FN2O6
Molecular Weight660.74 g/mol
Exact Mass660.26
IUPAC Name5-benzyl-1,6-bis[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-[(4-fluorophenyl)methyl]hex-2-ene-1,6-dione
SMILESO=C1OC[C@H](Cc2ccccc2)N1C(=O)C(=CCC(Cc1ccccc1)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)Cc1ccc(F)cc1
InChIInChI=1S/C40H37FN2O6/c41-34-20-16-31(17-21-34)23-33(38(45)43-36(27-49-40(43)47)25-30-14-8-3-9-15-30)19-18-32(22-28-10-4-1-5-11-28)37(44)42-35(26-48-39(42)46)24-29-12-6-2-7-13-29/h1-17,19-21,32,35-36H,18,22-27H2/t32?,35-,36-/m0/s1
InChIKeySPQUDSBRZUYGMW-YHAMMETKSA-N
XLogP6.72
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.74
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 5-benzyl-1,6-bis[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-[(4-fluorophenyl)methyl]hex-2-ene-1,6-dione with MolForge

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Launch Full Analysis

Related Compounds

(4R)-4-benzyl-3-(2-benzylbut-2-enoyl)-1,3-oxazolidin-2-one
CID 91236625
3-benzyl-4-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-4-oxobutanoic acid
CID 22397352
(4R)-4-benzyl-3-[(2S)-2-benzyl-3-methylbutanoyl]-1,3-oxazolidin-2-one
CID 10545886
benzyl 3-benzyl-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxobutanoate
CID 70043070
benzyl (3R)-3-benzyl-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxobutanoate
CID 18658173
4-benzyl-3-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one
CID 22228455
(5S)-6-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-oxohexanal
CID 59512602
(4S)-4-benzyl-3-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]pent-4-enoyl]-1,3-oxazolidin-2-one
CID 57409325
(4S)-4-benzyl-3-[(E)-4,4,4-trifluoro-3-(4-fluorophenyl)but-2-enoyl]-1,3-oxazolidin-2-one
CID 68726541
4-benzyl-3-[(E)-but-2-enoyl]-1,3-oxazolidin-2-one
CID 6383358
(4S)-4-benzyl-3-[(2S)-2-bromopent-4-enoyl]-1,3-oxazolidin-2-one
CID 14604020
(4S)-4-benzyl-3-[(E)-2-methylpent-3-enoyl]-1,3-oxazolidin-2-one
CID 126628879

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-1,6-bis[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-[(4-fluorophenyl)methyl]hex-2-ene-1,6-dione?
The IUPAC name of 5-benzyl-1,6-bis[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-[(4-fluorophenyl)methyl]hex-2-ene-1,6-dione (CID 123489448) is 5-benzyl-1,6-bis[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-[(4-fluorophenyl)methyl]hex-2-ene-1,6-dione.
What is the SMILES notation for 5-benzyl-1,6-bis[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-[(4-fluorophenyl)methyl]hex-2-ene-1,6-dione?
The canonical SMILES for 5-benzyl-1,6-bis[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-[(4-fluorophenyl)methyl]hex-2-ene-1,6-dione is O=C1OC[C@H](Cc2ccccc2)N1C(=O)C(=CCC(Cc1ccccc1)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)Cc1ccc(F)cc1.
What is the InChIKey of 5-benzyl-1,6-bis[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-[(4-fluorophenyl)methyl]hex-2-ene-1,6-dione?
The InChIKey is SPQUDSBRZUYGMW-YHAMMETKSA-N. The full InChI is InChI=1S/C40H37FN2O6/c41-34-20-16-31(17-21-34)23-33(38(45)43-36(27-49-40(43)47)25-30-14-8-3-9-15-30)19-18-32(22-28-10-4-1-5-11-28)37(44)42-35(26-48-39(42)46)24-29-12-6-2-7-13-29/h1-17,19-21,32,35-36H,18,22-27H2/t32?,35-,36-/m0/s1.
What are the key properties of 5-benzyl-1,6-bis[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-[(4-fluorophenyl)methyl]hex-2-ene-1,6-dione?
5-benzyl-1,6-bis[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-[(4-fluorophenyl)methyl]hex-2-ene-1,6-dione has a molecular weight of 660.74 g/mol, XLogP of 6.72, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-1,6-bis[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-[(4-fluorophenyl)methyl]hex-2-ene-1,6-dione is sourced from PubChem (CID 123489448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).