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

C27H27FN2O3 — CID 46906563

IUPAC1-(4-cyclohexylphenyl)-3-(3-fluorophenyl)-3-(4-nitroanilino)propan-1-one
SMILESO=C(CC(Nc1ccc([N+](=O)[O-])cc1)c1cccc(F)c1)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C27H27FN2O3/c28-23-8-4-7-22(17-23)26(29-24-13-15-25(16-14-24)30(32)33)18-27(31)21-11-9-20(10-12-21)19-5-2-1-3-6-19/h4,7-17,19,26,29H,1-3,5-6,18H2
InChIKeyIEVTWPPTWHIEGU-UHFFFAOYSA-N
MW446.52 g/mol
LogP7.21
Rot. Bonds8

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

1-(4-cyclohexylphenyl)-3-(3-fluorophenyl)-3-(4-nitroanilino)propan-1-one (PubChem CID 46906563) has the molecular formula C27H27FN2O3 and a molecular weight of 446.52 g/mol. Its IUPAC name is 1-(4-cyclohexylphenyl)-3-(3-fluorophenyl)-3-(4-nitroanilino)propan-1-one.

Molecular Properties

Compound Name1-(4-cyclohexylphenyl)-3-(3-fluorophenyl)-3-(4-nitroanilino)propan-1-one
PubChem CID46906563
Molecular FormulaC27H27FN2O3
Molecular Weight446.52 g/mol
Exact Mass446.20
IUPAC Name1-(4-cyclohexylphenyl)-3-(3-fluorophenyl)-3-(4-nitroanilino)propan-1-one
SMILESO=C(CC(Nc1ccc([N+](=O)[O-])cc1)c1cccc(F)c1)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C27H27FN2O3/c28-23-8-4-7-22(17-23)26(29-24-13-15-25(16-14-24)30(32)33)18-27(31)21-11-9-20(10-12-21)19-5-2-1-3-6-19/h4,7-17,19,26,29H,1-3,5-6,18H2
InChIKeyIEVTWPPTWHIEGU-UHFFFAOYSA-N
XLogP7.21
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.52
LogP ≤ 57.21
H-Bond Donors ≤ 51
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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Related Compounds

3-(4-Fluoroanilino)-1-(3-nitrophenyl)-1-propanone
CID 580285
3-Anilino-1-(3-nitrophenyl)-1-propanone
CID 877450
3-(3-Fluoroanilino)-1-(3-nitrophenyl)-1-propanone
CID 580286
rac-3-(4-Nitrophenylamino)-3-phenyl-1-p-tolylpropan-1-one
CID 15440425
rac-3-(4-Nitrophenylamino)-1-(4-chlorophenyl)-3-cyclohexylpropan-1-one
CID 24865524
rac-3-(4-Nitrophenylamino)-1-(3-chlorophenyl)-3-(3-fluorophenyl)propan-1-one
CID 25145082
rac-3-(4-Nitrophenylamino)-3-(3-fluorophenyl)-1-p-tolylpropan-1-one
CID 25145083
rac-3-(4-Nitrophenylamino)-1-(4-bromophenyl)-3-(3-fluorophenyl)propan-1-one
CID 25145217
rac-3-(3,4-Difluorophenylamino)-3-(3-fluorophenyl)-1-ptolylpropan-1-one
CID 25145499
rac-3-(4-Nitrophenylamino)-3-cyclohexyl-1-(3-fluorophenyl)-propan-1-one
CID 25145500
rac-3-(4-Nitrophenylamino)-1-(3-chlorophenyl)-3-(4-fluorophenyl)propan-1-one
CID 46906111
rac-3-(4-Nitrophenylamino)-1-(3-chlorophenyl)-3-(4-(trifluoromethyl)phenyl)propan-1-one
CID 46906112

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclohexylphenyl)-3-(3-fluorophenyl)-3-(4-nitroanilino)propan-1-one?
The IUPAC name of 1-(4-cyclohexylphenyl)-3-(3-fluorophenyl)-3-(4-nitroanilino)propan-1-one (CID 46906563) is 1-(4-cyclohexylphenyl)-3-(3-fluorophenyl)-3-(4-nitroanilino)propan-1-one.
What is the SMILES notation for 1-(4-cyclohexylphenyl)-3-(3-fluorophenyl)-3-(4-nitroanilino)propan-1-one?
The canonical SMILES for 1-(4-cyclohexylphenyl)-3-(3-fluorophenyl)-3-(4-nitroanilino)propan-1-one is O=C(CC(Nc1ccc([N+](=O)[O-])cc1)c1cccc(F)c1)c1ccc(C2CCCCC2)cc1.
What is the InChIKey of 1-(4-cyclohexylphenyl)-3-(3-fluorophenyl)-3-(4-nitroanilino)propan-1-one?
The InChIKey is IEVTWPPTWHIEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN2O3/c28-23-8-4-7-22(17-23)26(29-24-13-15-25(16-14-24)30(32)33)18-27(31)21-11-9-20(10-12-21)19-5-2-1-3-6-19/h4,7-17,19,26,29H,1-3,5-6,18H2.
What are the key properties of 1-(4-cyclohexylphenyl)-3-(3-fluorophenyl)-3-(4-nitroanilino)propan-1-one?
1-(4-cyclohexylphenyl)-3-(3-fluorophenyl)-3-(4-nitroanilino)propan-1-one has a molecular weight of 446.52 g/mol, XLogP of 7.21, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclohexylphenyl)-3-(3-fluorophenyl)-3-(4-nitroanilino)propan-1-one is sourced from PubChem (CID 46906563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).