(3R)-3-[(E,2S)-4-(4-chlorophenyl)-1-nitrobut-3-en-2-yl]oxan-4-one

C15H16ClNO4 — CID 46242027

IUPAC(3R)-3-[(E,2S)-4-(4-chlorophenyl)-1-nitrobut-3-en-2-yl]oxan-4-one
SMILESO=C1CCOC[C@H]1[C@H](/C=C/c1ccc(Cl)cc1)C[N+](=O)[O-]
InChIInChI=1S/C15H16ClNO4/c16-13-5-2-11(3-6-13)1-4-12(9-17(19)20)14-10-21-8-7-15(14)18/h1-6,12,14H,7-10H2/b4-1+/t12-,14+/m1/s1
InChIKeyRHLMZIAHBZJYGM-REUWEECFSA-N
MW309.75 g/mol
LogP2.85
Rot. Bonds5

About (3R)-3-[(E,2S)-4-(4-chlorophenyl)-1-nitrobut-3-en-2-yl]oxan-4-one

(3R)-3-[(E,2S)-4-(4-chlorophenyl)-1-nitrobut-3-en-2-yl]oxan-4-one (PubChem CID 46242027) has the molecular formula C15H16ClNO4 and a molecular weight of 309.75 g/mol. Its IUPAC name is (3R)-3-[(E,2S)-4-(4-chlorophenyl)-1-nitrobut-3-en-2-yl]oxan-4-one.

Molecular Properties

Compound Name(3R)-3-[(E,2S)-4-(4-chlorophenyl)-1-nitrobut-3-en-2-yl]oxan-4-one
PubChem CID46242027
Molecular FormulaC15H16ClNO4
Molecular Weight309.75 g/mol
Exact Mass309.08
IUPAC Name(3R)-3-[(E,2S)-4-(4-chlorophenyl)-1-nitrobut-3-en-2-yl]oxan-4-one
SMILESO=C1CCOC[C@H]1[C@H](/C=C/c1ccc(Cl)cc1)C[N+](=O)[O-]
InChIInChI=1S/C15H16ClNO4/c16-13-5-2-11(3-6-13)1-4-12(9-17(19)20)14-10-21-8-7-15(14)18/h1-6,12,14H,7-10H2/b4-1+/t12-,14+/m1/s1
InChIKeyRHLMZIAHBZJYGM-REUWEECFSA-N
XLogP2.85
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.75
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(E,2S)-4-(4-chlorophenyl)-1-nitrobut-3-en-2-yl]oxan-4-one?
The IUPAC name of (3R)-3-[(E,2S)-4-(4-chlorophenyl)-1-nitrobut-3-en-2-yl]oxan-4-one (CID 46242027) is (3R)-3-[(E,2S)-4-(4-chlorophenyl)-1-nitrobut-3-en-2-yl]oxan-4-one.
What is the SMILES notation for (3R)-3-[(E,2S)-4-(4-chlorophenyl)-1-nitrobut-3-en-2-yl]oxan-4-one?
The canonical SMILES for (3R)-3-[(E,2S)-4-(4-chlorophenyl)-1-nitrobut-3-en-2-yl]oxan-4-one is O=C1CCOC[C@H]1[C@H](/C=C/c1ccc(Cl)cc1)C[N+](=O)[O-].
What is the InChIKey of (3R)-3-[(E,2S)-4-(4-chlorophenyl)-1-nitrobut-3-en-2-yl]oxan-4-one?
The InChIKey is RHLMZIAHBZJYGM-REUWEECFSA-N. The full InChI is InChI=1S/C15H16ClNO4/c16-13-5-2-11(3-6-13)1-4-12(9-17(19)20)14-10-21-8-7-15(14)18/h1-6,12,14H,7-10H2/b4-1+/t12-,14+/m1/s1.
What are the key properties of (3R)-3-[(E,2S)-4-(4-chlorophenyl)-1-nitrobut-3-en-2-yl]oxan-4-one?
(3R)-3-[(E,2S)-4-(4-chlorophenyl)-1-nitrobut-3-en-2-yl]oxan-4-one has a molecular weight of 309.75 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(E,2S)-4-(4-chlorophenyl)-1-nitrobut-3-en-2-yl]oxan-4-one is sourced from PubChem (CID 46242027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).