4-ethyl-4-nitro-1,7-diphenylheptane-1,7-dione

C21H23NO4 — CID 5086211

IUPAC4-ethyl-4-nitro-1,7-diphenylheptane-1,7-dione
SMILESCCC(CCC(=O)c1ccccc1)(CCC(=O)c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C21H23NO4/c1-2-21(22(25)26,15-13-19(23)17-9-5-3-6-10-17)16-14-20(24)18-11-7-4-8-12-18/h3-12H,2,13-16H2,1H3
InChIKeyVZMMNHGACLYXQZ-UHFFFAOYSA-N
MW353.42 g/mol
LogP4.74
Rot. Bonds10

About 4-ethyl-4-nitro-1,7-diphenylheptane-1,7-dione

4-ethyl-4-nitro-1,7-diphenylheptane-1,7-dione (PubChem CID 5086211) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is 4-ethyl-4-nitro-1,7-diphenylheptane-1,7-dione.

Molecular Properties

Compound Name4-ethyl-4-nitro-1,7-diphenylheptane-1,7-dione
PubChem CID5086211
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name4-ethyl-4-nitro-1,7-diphenylheptane-1,7-dione
SMILESCCC(CCC(=O)c1ccccc1)(CCC(=O)c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C21H23NO4/c1-2-21(22(25)26,15-13-19(23)17-9-5-3-6-10-17)16-14-20(24)18-11-7-4-8-12-18/h3-12H,2,13-16H2,1H3
InChIKeyVZMMNHGACLYXQZ-UHFFFAOYSA-N
XLogP4.74
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 54.74
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 4-ethyl-4-nitro-1,7-diphenylheptane-1,7-dione?
The IUPAC name of 4-ethyl-4-nitro-1,7-diphenylheptane-1,7-dione (CID 5086211) is 4-ethyl-4-nitro-1,7-diphenylheptane-1,7-dione.
What is the SMILES notation for 4-ethyl-4-nitro-1,7-diphenylheptane-1,7-dione?
The canonical SMILES for 4-ethyl-4-nitro-1,7-diphenylheptane-1,7-dione is CCC(CCC(=O)c1ccccc1)(CCC(=O)c1ccccc1)[N+](=O)[O-].
What is the InChIKey of 4-ethyl-4-nitro-1,7-diphenylheptane-1,7-dione?
The InChIKey is VZMMNHGACLYXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c1-2-21(22(25)26,15-13-19(23)17-9-5-3-6-10-17)16-14-20(24)18-11-7-4-8-12-18/h3-12H,2,13-16H2,1H3.
What are the key properties of 4-ethyl-4-nitro-1,7-diphenylheptane-1,7-dione?
4-ethyl-4-nitro-1,7-diphenylheptane-1,7-dione has a molecular weight of 353.42 g/mol, XLogP of 4.74, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-4-nitro-1,7-diphenylheptane-1,7-dione is sourced from PubChem (CID 5086211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).