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

C17H17NO4 — CID 102399042

IUPAC(3R)-1-(4-methoxyphenyl)-4-nitro-3-phenylbutan-1-one
SMILESCOc1ccc(C(=O)C[C@@H](C[N+](=O)[O-])c2ccccc2)cc1
InChIInChI=1S/C17H17NO4/c1-22-16-9-7-14(8-10-16)17(19)11-15(12-18(20)21)13-5-3-2-4-6-13/h2-10,15H,11-12H2,1H3/t15-/m0/s1
InChIKeyKOEUDDFJDVXGEO-HNNXBMFYSA-N
MW299.33 g/mol
LogP3.33
Rot. Bonds7

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

(3R)-1-(4-methoxyphenyl)-4-nitro-3-phenylbutan-1-one (PubChem CID 102399042) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is (3R)-1-(4-methoxyphenyl)-4-nitro-3-phenylbutan-1-one.

Molecular Properties

Compound Name(3R)-1-(4-methoxyphenyl)-4-nitro-3-phenylbutan-1-one
PubChem CID102399042
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name(3R)-1-(4-methoxyphenyl)-4-nitro-3-phenylbutan-1-one
SMILESCOc1ccc(C(=O)C[C@@H](C[N+](=O)[O-])c2ccccc2)cc1
InChIInChI=1S/C17H17NO4/c1-22-16-9-7-14(8-10-16)17(19)11-15(12-18(20)21)13-5-3-2-4-6-13/h2-10,15H,11-12H2,1H3/t15-/m0/s1
InChIKeyKOEUDDFJDVXGEO-HNNXBMFYSA-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 (3R)-1-(4-methoxyphenyl)-4-nitro-3-phenylbutan-1-one?
The IUPAC name of (3R)-1-(4-methoxyphenyl)-4-nitro-3-phenylbutan-1-one (CID 102399042) is (3R)-1-(4-methoxyphenyl)-4-nitro-3-phenylbutan-1-one.
What is the SMILES notation for (3R)-1-(4-methoxyphenyl)-4-nitro-3-phenylbutan-1-one?
The canonical SMILES for (3R)-1-(4-methoxyphenyl)-4-nitro-3-phenylbutan-1-one is COc1ccc(C(=O)C[C@@H](C[N+](=O)[O-])c2ccccc2)cc1.
What is the InChIKey of (3R)-1-(4-methoxyphenyl)-4-nitro-3-phenylbutan-1-one?
The InChIKey is KOEUDDFJDVXGEO-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H17NO4/c1-22-16-9-7-14(8-10-16)17(19)11-15(12-18(20)21)13-5-3-2-4-6-13/h2-10,15H,11-12H2,1H3/t15-/m0/s1.
What are the key properties of (3R)-1-(4-methoxyphenyl)-4-nitro-3-phenylbutan-1-one?
(3R)-1-(4-methoxyphenyl)-4-nitro-3-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 (3R)-1-(4-methoxyphenyl)-4-nitro-3-phenylbutan-1-one is sourced from PubChem (CID 102399042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).