(4S)-4-benzyl-3-[(1E,3S)-1-phenylhexa-1,5-dien-3-yl]-1,3-oxazolidin-2-one

C22H23NO2 — CID 102021010

IUPAC(4S)-4-benzyl-3-[(1E,3S)-1-phenylhexa-1,5-dien-3-yl]-1,3-oxazolidin-2-one
SMILESC=CC[C@@H](/C=C/c1ccccc1)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C22H23NO2/c1-2-9-20(15-14-18-10-5-3-6-11-18)23-21(17-25-22(23)24)16-19-12-7-4-8-13-19/h2-8,10-15,20-21H,1,9,16-17H2/b15-14+/t20-,21-/m0/s1
InChIKeyHREXCQCSSQNSBS-WDMDMOOOSA-N
MW333.43 g/mol
LogP4.71
Rot. Bonds7

About (4S)-4-benzyl-3-[(1E,3S)-1-phenylhexa-1,5-dien-3-yl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[(1E,3S)-1-phenylhexa-1,5-dien-3-yl]-1,3-oxazolidin-2-one (PubChem CID 102021010) has the molecular formula C22H23NO2 and a molecular weight of 333.43 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(1E,3S)-1-phenylhexa-1,5-dien-3-yl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[(1E,3S)-1-phenylhexa-1,5-dien-3-yl]-1,3-oxazolidin-2-one
PubChem CID102021010
Molecular FormulaC22H23NO2
Molecular Weight333.43 g/mol
Exact Mass333.17
IUPAC Name(4S)-4-benzyl-3-[(1E,3S)-1-phenylhexa-1,5-dien-3-yl]-1,3-oxazolidin-2-one
SMILESC=CC[C@@H](/C=C/c1ccccc1)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C22H23NO2/c1-2-9-20(15-14-18-10-5-3-6-11-18)23-21(17-25-22(23)24)16-19-12-7-4-8-13-19/h2-8,10-15,20-21H,1,9,16-17H2/b15-14+/t20-,21-/m0/s1
InChIKeyHREXCQCSSQNSBS-WDMDMOOOSA-N
XLogP4.71
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4S)-4-benzyl-3-[(1E,3S)-1-phenylhexa-1,5-dien-3-yl]-1,3-oxazolidin-2-one with MolForge

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Launch Full Analysis

Related Compounds

(4R)-4-benzyl-3-[(2S,3S)-3-hydroxy-5-phenyl-2-prop-2-enylpent-4-enoyl]-1,3-oxazolidin-2-one
CID 67113562
(4S)-4-benzyl-3-[(E)-2-phenylethenyl]-1,3-oxazolidin-2-one
CID 26790195
(4R)-4-benzyl-3-methyl-1,3-oxazolidin-2-one
CID 14836208
4-benzyl-3-(1-phenylethyl)-1,3-oxazolidin-2-one
CID 68997353
(4R)-4-benzyl-3-[(1R)-1-sulfanylethyl]-1,3-oxazolidin-2-one
CID 139924961
(4R)-4-benzyl-3-(1-sulfanylethyl)-1,3-oxazolidin-2-one
CID 170024134
(4S)-4-benzyl-3-[(1S)-1-sulfanylethyl]-1,3-oxazolidin-2-one
CID 139924962
(4S)-4-benzyl-3-[(2S)-2-bromopent-4-enoyl]-1,3-oxazolidin-2-one
CID 14604020
(4R)-3-[(1R)-1-phenylbut-3-enyl]-4-[(E)-2-phenylethenyl]-1,3-oxazolidin-2-one
CID 11461333
(4R)-4-benzyl-3-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1,3-oxazolidin-2-one
CID 166518455
(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbaldehyde
CID 10774601
tert-butyl (3R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]hex-5-enoate
CID 10981603

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[(1E,3S)-1-phenylhexa-1,5-dien-3-yl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-[(1E,3S)-1-phenylhexa-1,5-dien-3-yl]-1,3-oxazolidin-2-one (CID 102021010) is (4S)-4-benzyl-3-[(1E,3S)-1-phenylhexa-1,5-dien-3-yl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-[(1E,3S)-1-phenylhexa-1,5-dien-3-yl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-[(1E,3S)-1-phenylhexa-1,5-dien-3-yl]-1,3-oxazolidin-2-one is C=CC[C@@H](/C=C/c1ccccc1)N1C(=O)OC[C@@H]1Cc1ccccc1.
What is the InChIKey of (4S)-4-benzyl-3-[(1E,3S)-1-phenylhexa-1,5-dien-3-yl]-1,3-oxazolidin-2-one?
The InChIKey is HREXCQCSSQNSBS-WDMDMOOOSA-N. The full InChI is InChI=1S/C22H23NO2/c1-2-9-20(15-14-18-10-5-3-6-11-18)23-21(17-25-22(23)24)16-19-12-7-4-8-13-19/h2-8,10-15,20-21H,1,9,16-17H2/b15-14+/t20-,21-/m0/s1.
What are the key properties of (4S)-4-benzyl-3-[(1E,3S)-1-phenylhexa-1,5-dien-3-yl]-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-[(1E,3S)-1-phenylhexa-1,5-dien-3-yl]-1,3-oxazolidin-2-one has a molecular weight of 333.43 g/mol, XLogP of 4.71, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-[(1E,3S)-1-phenylhexa-1,5-dien-3-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 102021010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).