(4S)-4-benzyl-3-[(E,2S)-2,4-dimethyl-6-phenylmethoxyhex-4-enoyl]-1,3-oxazolidin-2-one

C25H29NO4 — CID 11661446

IUPAC(4S)-4-benzyl-3-[(E,2S)-2,4-dimethyl-6-phenylmethoxyhex-4-enoyl]-1,3-oxazolidin-2-one
SMILESC/C(=C\COCc1ccccc1)C[C@H](C)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C25H29NO4/c1-19(13-14-29-17-22-11-7-4-8-12-22)15-20(2)24(27)26-23(18-30-25(26)28)16-21-9-5-3-6-10-21/h3-13,20,23H,14-18H2,1-2H3/b19-13+/t20-,23-/m0/s1
InChIKeyPTLTVKQLZFIOLP-BDYMIGDISA-N
MW407.51 g/mol
LogP4.77
Rot. Bonds9

About (4S)-4-benzyl-3-[(E,2S)-2,4-dimethyl-6-phenylmethoxyhex-4-enoyl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[(E,2S)-2,4-dimethyl-6-phenylmethoxyhex-4-enoyl]-1,3-oxazolidin-2-one (PubChem CID 11661446) has the molecular formula C25H29NO4 and a molecular weight of 407.51 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(E,2S)-2,4-dimethyl-6-phenylmethoxyhex-4-enoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[(E,2S)-2,4-dimethyl-6-phenylmethoxyhex-4-enoyl]-1,3-oxazolidin-2-one
PubChem CID11661446
Molecular FormulaC25H29NO4
Molecular Weight407.51 g/mol
Exact Mass407.21
IUPAC Name(4S)-4-benzyl-3-[(E,2S)-2,4-dimethyl-6-phenylmethoxyhex-4-enoyl]-1,3-oxazolidin-2-one
SMILESC/C(=C\COCc1ccccc1)C[C@H](C)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C25H29NO4/c1-19(13-14-29-17-22-11-7-4-8-12-22)15-20(2)24(27)26-23(18-30-25(26)28)16-21-9-5-3-6-10-21/h3-13,20,23H,14-18H2,1-2H3/b19-13+/t20-,23-/m0/s1
InChIKeyPTLTVKQLZFIOLP-BDYMIGDISA-N
XLogP4.77
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4S)-4-benzyl-3-[(E,2S)-2,4-dimethyl-6-phenylmethoxyhex-4-enoyl]-1,3-oxazolidin-2-one with MolForge

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Related Compounds

(4R)-4-benzyl-3-[(2R)-2-methyl-6-phenylmethoxyhexanoyl]-1,3-oxazolidin-2-one
CID 10318531
(4R)-4-benzyl-3-[(2S)-3-fluoro-2-methylpropanoyl]-1,3-oxazolidin-2-one
CID 129274259
(3R)-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-methyl-4-oxobutanal
CID 14609646
4-benzyl-3-(3-bromo-2-methylpropanoyl)-1,3-oxazolidin-2-one
CID 76787138
(2R)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-methylbutane-1,3-dione
CID 102120797
(4S)-4-benzyl-3-[(2S)-3-(4-hydroxyphenyl)-2-methylpropanoyl]-1,3-oxazolidin-2-one
CID 58566621
(4S)-4-benzyl-3-[(2R,4R)-5-hydroxy-2,4-dimethylpentanoyl]-1,3-oxazolidin-2-one
CID 101262619
(4S)-4-benzyl-3-[(E)-2-methylpent-3-enoyl]-1,3-oxazolidin-2-one
CID 126628879
(4R)-4-benzyl-3-[(E,2S)-6-(1,3-dioxolan-2-yl)-2-methylhex-4-enoyl]-1,3-oxazolidin-2-one
CID 11485168
(4S)-4-benzyl-3-[(2R)-3-diphenylphosphanyl-2-methylpropanoyl]-1,3-oxazolidin-2-one
CID 25266516
(4S)-3-acetyl-4-benzyl-1,3-oxazolidin-2-one
CID 735929
(4S)-4-benzyl-3-[(2S)-2-bromo-3-methylbutanoyl]-1,3-oxazolidin-2-one
CID 14604024

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[(E,2S)-2,4-dimethyl-6-phenylmethoxyhex-4-enoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-[(E,2S)-2,4-dimethyl-6-phenylmethoxyhex-4-enoyl]-1,3-oxazolidin-2-one (CID 11661446) is (4S)-4-benzyl-3-[(E,2S)-2,4-dimethyl-6-phenylmethoxyhex-4-enoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-[(E,2S)-2,4-dimethyl-6-phenylmethoxyhex-4-enoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-[(E,2S)-2,4-dimethyl-6-phenylmethoxyhex-4-enoyl]-1,3-oxazolidin-2-one is C/C(=C\COCc1ccccc1)C[C@H](C)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1.
What is the InChIKey of (4S)-4-benzyl-3-[(E,2S)-2,4-dimethyl-6-phenylmethoxyhex-4-enoyl]-1,3-oxazolidin-2-one?
The InChIKey is PTLTVKQLZFIOLP-BDYMIGDISA-N. The full InChI is InChI=1S/C25H29NO4/c1-19(13-14-29-17-22-11-7-4-8-12-22)15-20(2)24(27)26-23(18-30-25(26)28)16-21-9-5-3-6-10-21/h3-13,20,23H,14-18H2,1-2H3/b19-13+/t20-,23-/m0/s1.
What are the key properties of (4S)-4-benzyl-3-[(E,2S)-2,4-dimethyl-6-phenylmethoxyhex-4-enoyl]-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-[(E,2S)-2,4-dimethyl-6-phenylmethoxyhex-4-enoyl]-1,3-oxazolidin-2-one has a molecular weight of 407.51 g/mol, XLogP of 4.77, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-[(E,2S)-2,4-dimethyl-6-phenylmethoxyhex-4-enoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 11661446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).