1-(3-fluorophenyl)-3-(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-one

C22H19FN2O4 — CID 141169808

IUPAC1-(3-fluorophenyl)-3-(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-one
SMILESCOc1ccc(C(CC(=O)c2cccc(F)c2)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C22H19FN2O4/c1-29-20-11-5-15(6-12-20)21(14-22(26)16-3-2-4-17(23)13-16)24-18-7-9-19(10-8-18)25(27)28/h2-13,21,24H,14H2,1H3
InChIKeyGDEVVEHQOMYQSA-UHFFFAOYSA-N
MW394.40 g/mol
LogP5.17
Rot. Bonds8

About 1-(3-fluorophenyl)-3-(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-one

1-(3-fluorophenyl)-3-(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-one (PubChem CID 141169808) has the molecular formula C22H19FN2O4 and a molecular weight of 394.40 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3-(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-one.

Molecular Properties

Compound Name1-(3-fluorophenyl)-3-(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-one
PubChem CID141169808
Molecular FormulaC22H19FN2O4
Molecular Weight394.40 g/mol
Exact Mass394.13
IUPAC Name1-(3-fluorophenyl)-3-(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-one
SMILESCOc1ccc(C(CC(=O)c2cccc(F)c2)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C22H19FN2O4/c1-29-20-11-5-15(6-12-20)21(14-22(26)16-3-2-4-17(23)13-16)24-18-7-9-19(10-8-18)25(27)28/h2-13,21,24H,14H2,1H3
InChIKeyGDEVVEHQOMYQSA-UHFFFAOYSA-N
XLogP5.17
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.40
LogP ≤ 55.17
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
(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
(3S)-3-(4-fluoroanilino)-3-(4-methoxyphenyl)-1-phenylpropan-1-one
CID 704697
3-(4-iodoanilino)-1-(4-methoxyphenyl)-3-(3-nitrophenyl)propan-1-one
CID 132592203
3-(4-bromophenyl)-1-(3,4-dimethoxyphenyl)-3-(4-nitroanilino)propan-1-one
CID 132592385
4-[[1-(4-nitrophenyl)-3-oxo-3-phenylpropyl]amino]benzoic acid
CID 46209615
3-(3,4-dimethylanilino)-1-(4-methoxyphenyl)-3-(3-nitrophenyl)propan-1-one
CID 132592196
1-(3,4-dimethoxyphenyl)-3-(3-methylanilino)-3-(4-nitrophenyl)propan-1-one
CID 132592335
(3R)-3-(4-ethylanilino)-3-(4-methoxyphenyl)-1-phenylpropan-1-one
CID 100816884
1,3-bis(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-ol
CID 132591721
3-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)-3-(3-nitroanilino)propan-1-one
CID 132592354

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-3-(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-one?
The IUPAC name of 1-(3-fluorophenyl)-3-(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-one (CID 141169808) is 1-(3-fluorophenyl)-3-(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-one.
What is the SMILES notation for 1-(3-fluorophenyl)-3-(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-one?
The canonical SMILES for 1-(3-fluorophenyl)-3-(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-one is COc1ccc(C(CC(=O)c2cccc(F)c2)Nc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 1-(3-fluorophenyl)-3-(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-one?
The InChIKey is GDEVVEHQOMYQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O4/c1-29-20-11-5-15(6-12-20)21(14-22(26)16-3-2-4-17(23)13-16)24-18-7-9-19(10-8-18)25(27)28/h2-13,21,24H,14H2,1H3.
What are the key properties of 1-(3-fluorophenyl)-3-(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-one?
1-(3-fluorophenyl)-3-(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-one has a molecular weight of 394.40 g/mol, XLogP of 5.17, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-3-(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-one is sourced from PubChem (CID 141169808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).