2-[(1S)-2-nitro-1-phenylethyl]-1,3-diphenylpropane-1,3-dione

C23H19NO4 — CID 56592479

IUPAC2-[(1S)-2-nitro-1-phenylethyl]-1,3-diphenylpropane-1,3-dione
SMILESO=C(c1ccccc1)C(C(=O)c1ccccc1)[C@H](C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C23H19NO4/c25-22(18-12-6-2-7-13-18)21(23(26)19-14-8-3-9-15-19)20(16-24(27)28)17-10-4-1-5-11-17/h1-15,20-21H,16H2/t20-/m1/s1
InChIKeyMYNRFHQULDLBOT-HXUWFJFHSA-N
MW373.41 g/mol
LogP4.43
Rot. Bonds8

About 2-[(1S)-2-nitro-1-phenylethyl]-1,3-diphenylpropane-1,3-dione

2-[(1S)-2-nitro-1-phenylethyl]-1,3-diphenylpropane-1,3-dione (PubChem CID 56592479) has the molecular formula C23H19NO4 and a molecular weight of 373.41 g/mol. Its IUPAC name is 2-[(1S)-2-nitro-1-phenylethyl]-1,3-diphenylpropane-1,3-dione.

Molecular Properties

Compound Name2-[(1S)-2-nitro-1-phenylethyl]-1,3-diphenylpropane-1,3-dione
PubChem CID56592479
Molecular FormulaC23H19NO4
Molecular Weight373.41 g/mol
Exact Mass373.13
IUPAC Name2-[(1S)-2-nitro-1-phenylethyl]-1,3-diphenylpropane-1,3-dione
SMILESO=C(c1ccccc1)C(C(=O)c1ccccc1)[C@H](C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C23H19NO4/c25-22(18-12-6-2-7-13-18)21(23(26)19-14-8-3-9-15-19)20(16-24(27)28)17-10-4-1-5-11-17/h1-15,20-21H,16H2/t20-/m1/s1
InChIKeyMYNRFHQULDLBOT-HXUWFJFHSA-N
XLogP4.43
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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 2-[(1S)-2-nitro-1-phenylethyl]-1,3-diphenylpropane-1,3-dione?
The IUPAC name of 2-[(1S)-2-nitro-1-phenylethyl]-1,3-diphenylpropane-1,3-dione (CID 56592479) is 2-[(1S)-2-nitro-1-phenylethyl]-1,3-diphenylpropane-1,3-dione.
What is the SMILES notation for 2-[(1S)-2-nitro-1-phenylethyl]-1,3-diphenylpropane-1,3-dione?
The canonical SMILES for 2-[(1S)-2-nitro-1-phenylethyl]-1,3-diphenylpropane-1,3-dione is O=C(c1ccccc1)C(C(=O)c1ccccc1)[C@H](C[N+](=O)[O-])c1ccccc1.
What is the InChIKey of 2-[(1S)-2-nitro-1-phenylethyl]-1,3-diphenylpropane-1,3-dione?
The InChIKey is MYNRFHQULDLBOT-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H19NO4/c25-22(18-12-6-2-7-13-18)21(23(26)19-14-8-3-9-15-19)20(16-24(27)28)17-10-4-1-5-11-17/h1-15,20-21H,16H2/t20-/m1/s1.
What are the key properties of 2-[(1S)-2-nitro-1-phenylethyl]-1,3-diphenylpropane-1,3-dione?
2-[(1S)-2-nitro-1-phenylethyl]-1,3-diphenylpropane-1,3-dione has a molecular weight of 373.41 g/mol, XLogP of 4.43, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-2-nitro-1-phenylethyl]-1,3-diphenylpropane-1,3-dione is sourced from PubChem (CID 56592479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).