3-(4-methoxyphenyl)-4-nitro-1-phenylbutan-1-one

C17H17NO4 — CID 11415325

IUPAC3-(4-methoxyphenyl)-4-nitro-1-phenylbutan-1-one
SMILESCOc1ccc(C(CC(=O)c2ccccc2)C[N+](=O)[O-])cc1
InChIInChI=1S/C17H17NO4/c1-22-16-9-7-13(8-10-16)15(12-18(20)21)11-17(19)14-5-3-2-4-6-14/h2-10,15H,11-12H2,1H3
InChIKeyCRJUQMZGGKYCDK-UHFFFAOYSA-N
MW299.33 g/mol
LogP3.33
Rot. Bonds7

About 3-(4-methoxyphenyl)-4-nitro-1-phenylbutan-1-one

3-(4-methoxyphenyl)-4-nitro-1-phenylbutan-1-one (PubChem CID 11415325) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-4-nitro-1-phenylbutan-1-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-4-nitro-1-phenylbutan-1-one
PubChem CID11415325
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name3-(4-methoxyphenyl)-4-nitro-1-phenylbutan-1-one
SMILESCOc1ccc(C(CC(=O)c2ccccc2)C[N+](=O)[O-])cc1
InChIInChI=1S/C17H17NO4/c1-22-16-9-7-13(8-10-16)15(12-18(20)21)11-17(19)14-5-3-2-4-6-14/h2-10,15H,11-12H2,1H3
InChIKeyCRJUQMZGGKYCDK-UHFFFAOYSA-N
XLogP3.33
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 53.33
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 3-(4-methoxyphenyl)-4-nitro-1-phenylbutan-1-one?
The IUPAC name of 3-(4-methoxyphenyl)-4-nitro-1-phenylbutan-1-one (CID 11415325) is 3-(4-methoxyphenyl)-4-nitro-1-phenylbutan-1-one.
What is the SMILES notation for 3-(4-methoxyphenyl)-4-nitro-1-phenylbutan-1-one?
The canonical SMILES for 3-(4-methoxyphenyl)-4-nitro-1-phenylbutan-1-one is COc1ccc(C(CC(=O)c2ccccc2)C[N+](=O)[O-])cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-4-nitro-1-phenylbutan-1-one?
The InChIKey is CRJUQMZGGKYCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4/c1-22-16-9-7-13(8-10-16)15(12-18(20)21)11-17(19)14-5-3-2-4-6-14/h2-10,15H,11-12H2,1H3.
What are the key properties of 3-(4-methoxyphenyl)-4-nitro-1-phenylbutan-1-one?
3-(4-methoxyphenyl)-4-nitro-1-phenylbutan-1-one has a molecular weight of 299.33 g/mol, XLogP of 3.33, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-4-nitro-1-phenylbutan-1-one is sourced from PubChem (CID 11415325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).