3-(4-methoxyphenyl)-3-(3-nitroanilino)-1-phenylpropan-1-one

C22H20N2O4 — CID 132592363

IUPAC3-(4-methoxyphenyl)-3-(3-nitroanilino)-1-phenylpropan-1-one
SMILESCOc1ccc(C(CC(=O)c2ccccc2)Nc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H20N2O4/c1-28-20-12-10-16(11-13-20)21(15-22(25)17-6-3-2-4-7-17)23-18-8-5-9-19(14-18)24(26)27/h2-14,21,23H,15H2,1H3
InChIKeyHPUOEKLJJKLVKX-UHFFFAOYSA-N
MW376.41 g/mol
LogP5.03
Rot. Bonds8

About 3-(4-methoxyphenyl)-3-(3-nitroanilino)-1-phenylpropan-1-one

3-(4-methoxyphenyl)-3-(3-nitroanilino)-1-phenylpropan-1-one (PubChem CID 132592363) has the molecular formula C22H20N2O4 and a molecular weight of 376.41 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-3-(3-nitroanilino)-1-phenylpropan-1-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-3-(3-nitroanilino)-1-phenylpropan-1-one
PubChem CID132592363
Molecular FormulaC22H20N2O4
Molecular Weight376.41 g/mol
Exact Mass376.14
IUPAC Name3-(4-methoxyphenyl)-3-(3-nitroanilino)-1-phenylpropan-1-one
SMILESCOc1ccc(C(CC(=O)c2ccccc2)Nc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H20N2O4/c1-28-20-12-10-16(11-13-20)21(15-22(25)17-6-3-2-4-7-17)23-18-8-5-9-19(14-18)24(26)27/h2-14,21,23H,15H2,1H3
InChIKeyHPUOEKLJJKLVKX-UHFFFAOYSA-N
XLogP5.03
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.41
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

3-anilino-3-(4-methoxyphenyl)-1-(4-nitrophenyl)propan-1-one
CID 2947002
3-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)-3-(3-nitroanilino)propan-1-one
CID 132592354
(3R)-3-(4-chlorophenyl)-3-(3-nitroanilino)-1-phenylpropan-1-one
CID 2222825
3-(3,4-dimethylanilino)-1-(4-methoxyphenyl)-3-(3-nitrophenyl)propan-1-one
CID 132592196
1-(4-chlorophenyl)-3-(3-nitroanilino)-3-phenylpropan-1-one
CID 15731331
1-(3-fluorophenyl)-3-(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-one
CID 141169808
3-(4-iodoanilino)-1-(4-methoxyphenyl)-3-(3-nitrophenyl)propan-1-one
CID 132592203
1-(3,4-dimethoxyphenyl)-3-(3-nitroanilino)-3-(4-propan-2-ylphenyl)propan-1-one
CID 132592351
1-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-3-(3-nitroanilino)propan-1-one
CID 132591657
1-(4-bromophenyl)-3-(3-nitroanilino)-3-(4-propan-2-ylphenyl)propan-1-one
CID 132592484
(3R)-1-(4-bromophenyl)-3-(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-one
CID 26748265
(3S)-3-(4-methoxyphenyl)-3-[(3-nitrobenzoyl)amino]propanoic acid
CID 709739

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-3-(3-nitroanilino)-1-phenylpropan-1-one?
The IUPAC name of 3-(4-methoxyphenyl)-3-(3-nitroanilino)-1-phenylpropan-1-one (CID 132592363) is 3-(4-methoxyphenyl)-3-(3-nitroanilino)-1-phenylpropan-1-one.
What is the SMILES notation for 3-(4-methoxyphenyl)-3-(3-nitroanilino)-1-phenylpropan-1-one?
The canonical SMILES for 3-(4-methoxyphenyl)-3-(3-nitroanilino)-1-phenylpropan-1-one is COc1ccc(C(CC(=O)c2ccccc2)Nc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-3-(3-nitroanilino)-1-phenylpropan-1-one?
The InChIKey is HPUOEKLJJKLVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4/c1-28-20-12-10-16(11-13-20)21(15-22(25)17-6-3-2-4-7-17)23-18-8-5-9-19(14-18)24(26)27/h2-14,21,23H,15H2,1H3.
What are the key properties of 3-(4-methoxyphenyl)-3-(3-nitroanilino)-1-phenylpropan-1-one?
3-(4-methoxyphenyl)-3-(3-nitroanilino)-1-phenylpropan-1-one has a molecular weight of 376.41 g/mol, XLogP of 5.03, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-3-(3-nitroanilino)-1-phenylpropan-1-one is sourced from PubChem (CID 132592363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).