9-amino-1-(4-phenylphenyl)nonane-1,4-dione

C21H25NO2 — CID 58554687

IUPAC9-amino-1-(4-phenylphenyl)nonane-1,4-dione
SMILESNCCCCCC(=O)CCC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H25NO2/c22-16-6-2-5-9-20(23)14-15-21(24)19-12-10-18(11-13-19)17-7-3-1-4-8-17/h1,3-4,7-8,10-13H,2,5-6,9,14-16,22H2
InChIKeyDZMYWHKKVVTKGS-UHFFFAOYSA-N
MW323.44 g/mol
LogP4.40
Rot. Bonds10

About 9-amino-1-(4-phenylphenyl)nonane-1,4-dione

9-amino-1-(4-phenylphenyl)nonane-1,4-dione (PubChem CID 58554687) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is 9-amino-1-(4-phenylphenyl)nonane-1,4-dione.

Molecular Properties

Compound Name9-amino-1-(4-phenylphenyl)nonane-1,4-dione
PubChem CID58554687
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Name9-amino-1-(4-phenylphenyl)nonane-1,4-dione
SMILESNCCCCCC(=O)CCC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H25NO2/c22-16-6-2-5-9-20(23)14-15-21(24)19-12-10-18(11-13-19)17-7-3-1-4-8-17/h1,3-4,7-8,10-13H,2,5-6,9,14-16,22H2
InChIKeyDZMYWHKKVVTKGS-UHFFFAOYSA-N
XLogP4.40
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-amino-1-(4-phenylphenyl)nonane-1,4-dione?
The IUPAC name of 9-amino-1-(4-phenylphenyl)nonane-1,4-dione (CID 58554687) is 9-amino-1-(4-phenylphenyl)nonane-1,4-dione.
What is the SMILES notation for 9-amino-1-(4-phenylphenyl)nonane-1,4-dione?
The canonical SMILES for 9-amino-1-(4-phenylphenyl)nonane-1,4-dione is NCCCCCC(=O)CCC(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 9-amino-1-(4-phenylphenyl)nonane-1,4-dione?
The InChIKey is DZMYWHKKVVTKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2/c22-16-6-2-5-9-20(23)14-15-21(24)19-12-10-18(11-13-19)17-7-3-1-4-8-17/h1,3-4,7-8,10-13H,2,5-6,9,14-16,22H2.
What are the key properties of 9-amino-1-(4-phenylphenyl)nonane-1,4-dione?
9-amino-1-(4-phenylphenyl)nonane-1,4-dione has a molecular weight of 323.44 g/mol, XLogP of 4.40, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-amino-1-(4-phenylphenyl)nonane-1,4-dione is sourced from PubChem (CID 58554687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).