1-(4-chlorophenyl)-3-cyclohexyl-3-(4-nitroanilino)propan-1-one

C21H23ClN2O3 — CID 24865524

IUPAC1-(4-chlorophenyl)-3-cyclohexyl-3-(4-nitroanilino)propan-1-one
SMILESO=C(CC(Nc1ccc([N+](=O)[O-])cc1)C1CCCCC1)c1ccc(Cl)cc1
InChIInChI=1S/C21H23ClN2O3/c22-17-8-6-16(7-9-17)21(25)14-20(15-4-2-1-3-5-15)23-18-10-12-19(13-11-18)24(26)27/h6-13,15,20,23H,1-5,14H2
InChIKeyWHDYNTOHHUJBCQ-UHFFFAOYSA-N
MW386.88 g/mol
LogP5.88
Rot. Bonds7

About 1-(4-chlorophenyl)-3-cyclohexyl-3-(4-nitroanilino)propan-1-one

1-(4-chlorophenyl)-3-cyclohexyl-3-(4-nitroanilino)propan-1-one (PubChem CID 24865524) has the molecular formula C21H23ClN2O3 and a molecular weight of 386.88 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-cyclohexyl-3-(4-nitroanilino)propan-1-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-cyclohexyl-3-(4-nitroanilino)propan-1-one
PubChem CID24865524
Molecular FormulaC21H23ClN2O3
Molecular Weight386.88 g/mol
Exact Mass386.14
IUPAC Name1-(4-chlorophenyl)-3-cyclohexyl-3-(4-nitroanilino)propan-1-one
SMILESO=C(CC(Nc1ccc([N+](=O)[O-])cc1)C1CCCCC1)c1ccc(Cl)cc1
InChIInChI=1S/C21H23ClN2O3/c22-17-8-6-16(7-9-17)21(25)14-20(15-4-2-1-3-5-15)23-18-10-12-19(13-11-18)24(26)27/h6-13,15,20,23H,1-5,14H2
InChIKeyWHDYNTOHHUJBCQ-UHFFFAOYSA-N
XLogP5.88
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.88
LogP ≤ 55.88
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-cyclohexyl-3-(4-nitroanilino)propan-1-one?
The IUPAC name of 1-(4-chlorophenyl)-3-cyclohexyl-3-(4-nitroanilino)propan-1-one (CID 24865524) is 1-(4-chlorophenyl)-3-cyclohexyl-3-(4-nitroanilino)propan-1-one.
What is the SMILES notation for 1-(4-chlorophenyl)-3-cyclohexyl-3-(4-nitroanilino)propan-1-one?
The canonical SMILES for 1-(4-chlorophenyl)-3-cyclohexyl-3-(4-nitroanilino)propan-1-one is O=C(CC(Nc1ccc([N+](=O)[O-])cc1)C1CCCCC1)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-cyclohexyl-3-(4-nitroanilino)propan-1-one?
The InChIKey is WHDYNTOHHUJBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O3/c22-17-8-6-16(7-9-17)21(25)14-20(15-4-2-1-3-5-15)23-18-10-12-19(13-11-18)24(26)27/h6-13,15,20,23H,1-5,14H2.
What are the key properties of 1-(4-chlorophenyl)-3-cyclohexyl-3-(4-nitroanilino)propan-1-one?
1-(4-chlorophenyl)-3-cyclohexyl-3-(4-nitroanilino)propan-1-one has a molecular weight of 386.88 g/mol, XLogP of 5.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-cyclohexyl-3-(4-nitroanilino)propan-1-one is sourced from PubChem (CID 24865524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).