3-anilino-3-(4-methoxyphenyl)-1-(4-nitrophenyl)propan-1-one

C22H20N2O4 — CID 2947002

IUPAC3-anilino-3-(4-methoxyphenyl)-1-(4-nitrophenyl)propan-1-one
SMILESCOc1ccc(C(CC(=O)c2ccc([N+](=O)[O-])cc2)Nc2ccccc2)cc1
InChIInChI=1S/C22H20N2O4/c1-28-20-13-9-16(10-14-20)21(23-18-5-3-2-4-6-18)15-22(25)17-7-11-19(12-8-17)24(26)27/h2-14,21,23H,15H2,1H3
InChIKeyVLNGHYVBEJCXGN-UHFFFAOYSA-N
MW376.41 g/mol
LogP5.03
Rot. Bonds8

About 3-anilino-3-(4-methoxyphenyl)-1-(4-nitrophenyl)propan-1-one

3-anilino-3-(4-methoxyphenyl)-1-(4-nitrophenyl)propan-1-one (PubChem CID 2947002) has the molecular formula C22H20N2O4 and a molecular weight of 376.41 g/mol. Its IUPAC name is 3-anilino-3-(4-methoxyphenyl)-1-(4-nitrophenyl)propan-1-one.

Molecular Properties

Compound Name3-anilino-3-(4-methoxyphenyl)-1-(4-nitrophenyl)propan-1-one
PubChem CID2947002
Molecular FormulaC22H20N2O4
Molecular Weight376.41 g/mol
Exact Mass376.14
IUPAC Name3-anilino-3-(4-methoxyphenyl)-1-(4-nitrophenyl)propan-1-one
SMILESCOc1ccc(C(CC(=O)c2ccc([N+](=O)[O-])cc2)Nc2ccccc2)cc1
InChIInChI=1S/C22H20N2O4/c1-28-20-13-9-16(10-14-20)21(23-18-5-3-2-4-6-18)15-22(25)17-7-11-19(12-8-17)24(26)27/h2-14,21,23H,15H2,1H3
InChIKeyVLNGHYVBEJCXGN-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

(3R)-1-(4-bromophenyl)-3-(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-one
CID 26748265
3-(4-methoxyphenyl)-3-(3-nitroanilino)-1-phenylpropan-1-one
CID 132592363
3-anilino-1-(4-chlorophenyl)-3-(4-methoxyphenyl)propan-1-one
CID 12996503
4-[[1-(4-nitrophenyl)-3-oxo-3-phenylpropyl]amino]benzoic acid
CID 46209615
1-(3-fluorophenyl)-3-(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-one
CID 141169808
3-anilino-3-(4-ethoxyphenyl)-1-(4-methoxyphenyl)propan-1-one
CID 132592185
3-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)-3-(3-nitroanilino)propan-1-one
CID 132592354
1-(4-chlorophenyl)-3-(4-nitroanilino)-3-phenylpropan-1-one;hydrobromide
CID 46243999
4-(4-nitroanilino)-4-phenylbutan-2-one
CID 14644789
3-(4-iodoanilino)-1-(4-methoxyphenyl)-3-(3-nitrophenyl)propan-1-one
CID 132592203
(3S)-3-(4-fluoroanilino)-3-(4-methoxyphenyl)-1-phenylpropan-1-one
CID 704697
1-(4-methoxyphenyl)-3-(4-nitroanilino)-3-phenylpropan-1-ol
CID 132591699

Frequently Asked Questions

What is the IUPAC name of 3-anilino-3-(4-methoxyphenyl)-1-(4-nitrophenyl)propan-1-one?
The IUPAC name of 3-anilino-3-(4-methoxyphenyl)-1-(4-nitrophenyl)propan-1-one (CID 2947002) is 3-anilino-3-(4-methoxyphenyl)-1-(4-nitrophenyl)propan-1-one.
What is the SMILES notation for 3-anilino-3-(4-methoxyphenyl)-1-(4-nitrophenyl)propan-1-one?
The canonical SMILES for 3-anilino-3-(4-methoxyphenyl)-1-(4-nitrophenyl)propan-1-one is COc1ccc(C(CC(=O)c2ccc([N+](=O)[O-])cc2)Nc2ccccc2)cc1.
What is the InChIKey of 3-anilino-3-(4-methoxyphenyl)-1-(4-nitrophenyl)propan-1-one?
The InChIKey is VLNGHYVBEJCXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4/c1-28-20-13-9-16(10-14-20)21(23-18-5-3-2-4-6-18)15-22(25)17-7-11-19(12-8-17)24(26)27/h2-14,21,23H,15H2,1H3.
What are the key properties of 3-anilino-3-(4-methoxyphenyl)-1-(4-nitrophenyl)propan-1-one?
3-anilino-3-(4-methoxyphenyl)-1-(4-nitrophenyl)propan-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-anilino-3-(4-methoxyphenyl)-1-(4-nitrophenyl)propan-1-one is sourced from PubChem (CID 2947002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).