(4S)-3-[(E)-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one

C21H21NO4 — CID 5469244

IUPAC(4S)-3-[(E)-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESCOc1cc(C)c(/C=C/C(=O)N2C(=O)OC[C@@H]2c2ccccc2)c(C)c1
InChIInChI=1S/C21H21NO4/c1-14-11-17(25-3)12-15(2)18(14)9-10-20(23)22-19(13-26-21(22)24)16-7-5-4-6-8-16/h4-12,19H,13H2,1-3H3/b10-9+/t19-/m1/s1
InChIKeyQZKOTPLNHNGSPW-JBVUFVISSA-N
MW351.40 g/mol
LogP4.05
Rot. Bonds4

About (4S)-3-[(E)-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one

(4S)-3-[(E)-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one (PubChem CID 5469244) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is (4S)-3-[(E)-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[(E)-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one
PubChem CID5469244
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name(4S)-3-[(E)-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESCOc1cc(C)c(/C=C/C(=O)N2C(=O)OC[C@@H]2c2ccccc2)c(C)c1
InChIInChI=1S/C21H21NO4/c1-14-11-17(25-3)12-15(2)18(14)9-10-20(23)22-19(13-26-21(22)24)16-7-5-4-6-8-16/h4-12,19H,13H2,1-3H3/b10-9+/t19-/m1/s1
InChIKeyQZKOTPLNHNGSPW-JBVUFVISSA-N
XLogP4.05
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(E)-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[(E)-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one (CID 5469244) is (4S)-3-[(E)-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[(E)-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[(E)-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one is COc1cc(C)c(/C=C/C(=O)N2C(=O)OC[C@@H]2c2ccccc2)c(C)c1.
What is the InChIKey of (4S)-3-[(E)-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one?
The InChIKey is QZKOTPLNHNGSPW-JBVUFVISSA-N. The full InChI is InChI=1S/C21H21NO4/c1-14-11-17(25-3)12-15(2)18(14)9-10-20(23)22-19(13-26-21(22)24)16-7-5-4-6-8-16/h4-12,19H,13H2,1-3H3/b10-9+/t19-/m1/s1.
What are the key properties of (4S)-3-[(E)-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one?
(4S)-3-[(E)-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one has a molecular weight of 351.40 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(E)-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 5469244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).