(4S)-3-[(E)-2-methyl-4-phenylmethoxybut-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one

C21H21NO4 — CID 25231256

IUPAC(4S)-3-[(E)-2-methyl-4-phenylmethoxybut-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESC/C(=C\COCc1ccccc1)C(=O)N1C(=O)OC[C@@H]1c1ccccc1
InChIInChI=1S/C21H21NO4/c1-16(12-13-25-14-17-8-4-2-5-9-17)20(23)22-19(15-26-21(22)24)18-10-6-3-7-11-18/h2-12,19H,13-15H2,1H3/b16-12+/t19-/m1/s1
InChIKeyAFXKALDYCQGQCA-APEZIOSESA-N
MW351.40 g/mol
LogP3.87
Rot. Bonds6

About (4S)-3-[(E)-2-methyl-4-phenylmethoxybut-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one

(4S)-3-[(E)-2-methyl-4-phenylmethoxybut-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one (PubChem CID 25231256) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is (4S)-3-[(E)-2-methyl-4-phenylmethoxybut-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[(E)-2-methyl-4-phenylmethoxybut-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one
PubChem CID25231256
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name(4S)-3-[(E)-2-methyl-4-phenylmethoxybut-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESC/C(=C\COCc1ccccc1)C(=O)N1C(=O)OC[C@@H]1c1ccccc1
InChIInChI=1S/C21H21NO4/c1-16(12-13-25-14-17-8-4-2-5-9-17)20(23)22-19(15-26-21(22)24)18-10-6-3-7-11-18/h2-12,19H,13-15H2,1H3/b16-12+/t19-/m1/s1
InChIKeyAFXKALDYCQGQCA-APEZIOSESA-N
XLogP3.87
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4S)-3-[(2S,3R)-3-hydroxy-2-methyl-6-phenylmethoxyhexanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 102386100
methyl (E)-4-[2,3-dioxo-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propoxy]but-2-enoate
CID 25140666
(4S)-4-benzyl-3-[(E,2S)-2,4-dimethyl-6-phenylmethoxyhex-4-enoyl]-1,3-oxazolidin-2-one
CID 11661446
(4S)-4-phenyl-3-[(2R,3S,5S)-2,3,5-trimethyl-7-phenylmethoxyheptanoyl]-1,3-oxazolidin-2-one
CID 11384699
3-[(2R)-2-methyl-3-phenylpropanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 145030895
(4R)-3-[(E)-3-methylpent-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 101113986
benzyl (2S)-2-[(4S)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]aziridine-1-carboxylate
CID 53467473
ethane;4-methyl-3-[(E)-6-phenylmethoxyhex-4-enoyl]-1,3-oxazolidin-2-one
CID 143599210
3-(3-methylbutanoyl)-4-phenyl-1,3-oxazolidin-2-one
CID 67991997
(4R)-3-(3,3-dimethylbutanoyl)-4-phenyl-1,3-oxazolidin-2-one
CID 118888246
(4S)-3-[(E)-hex-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 101031105
4-phenyl-3-(2-phenylpropanoyl)-1,3-oxazolidin-2-one
CID 59942448

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(E)-2-methyl-4-phenylmethoxybut-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[(E)-2-methyl-4-phenylmethoxybut-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one (CID 25231256) is (4S)-3-[(E)-2-methyl-4-phenylmethoxybut-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[(E)-2-methyl-4-phenylmethoxybut-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[(E)-2-methyl-4-phenylmethoxybut-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one is C/C(=C\COCc1ccccc1)C(=O)N1C(=O)OC[C@@H]1c1ccccc1.
What is the InChIKey of (4S)-3-[(E)-2-methyl-4-phenylmethoxybut-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one?
The InChIKey is AFXKALDYCQGQCA-APEZIOSESA-N. The full InChI is InChI=1S/C21H21NO4/c1-16(12-13-25-14-17-8-4-2-5-9-17)20(23)22-19(15-26-21(22)24)18-10-6-3-7-11-18/h2-12,19H,13-15H2,1H3/b16-12+/t19-/m1/s1.
What are the key properties of (4S)-3-[(E)-2-methyl-4-phenylmethoxybut-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one?
(4S)-3-[(E)-2-methyl-4-phenylmethoxybut-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one has a molecular weight of 351.40 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(E)-2-methyl-4-phenylmethoxybut-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 25231256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).