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

C22H26N2O4 — CID 46906176

IUPAC3-cyclohexyl-1-(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-one
SMILESCOc1ccc(C(=O)CC(Nc2ccc([N+](=O)[O-])cc2)C2CCCCC2)cc1
InChIInChI=1S/C22H26N2O4/c1-28-20-13-7-17(8-14-20)22(25)15-21(16-5-3-2-4-6-16)23-18-9-11-19(12-10-18)24(26)27/h7-14,16,21,23H,2-6,15H2,1H3
InChIKeyZZZQZZTYLVXHSC-UHFFFAOYSA-N
MW382.46 g/mol
LogP5.24
Rot. Bonds8

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

3-cyclohexyl-1-(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-one (PubChem CID 46906176) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is 3-cyclohexyl-1-(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-one.

Molecular Properties

Compound Name3-cyclohexyl-1-(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-one
PubChem CID46906176
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name3-cyclohexyl-1-(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-one
SMILESCOc1ccc(C(=O)CC(Nc2ccc([N+](=O)[O-])cc2)C2CCCCC2)cc1
InChIInChI=1S/C22H26N2O4/c1-28-20-13-7-17(8-14-20)22(25)15-21(16-5-3-2-4-6-16)23-18-9-11-19(12-10-18)24(26)27/h7-14,16,21,23H,2-6,15H2,1H3
InChIKeyZZZQZZTYLVXHSC-UHFFFAOYSA-N
XLogP5.24
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.46
LogP ≤ 55.24
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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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-one?
The IUPAC name of 3-cyclohexyl-1-(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-one (CID 46906176) is 3-cyclohexyl-1-(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-one.
What is the SMILES notation for 3-cyclohexyl-1-(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-one?
The canonical SMILES for 3-cyclohexyl-1-(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-one is COc1ccc(C(=O)CC(Nc2ccc([N+](=O)[O-])cc2)C2CCCCC2)cc1.
What is the InChIKey of 3-cyclohexyl-1-(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-one?
The InChIKey is ZZZQZZTYLVXHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-28-20-13-7-17(8-14-20)22(25)15-21(16-5-3-2-4-6-16)23-18-9-11-19(12-10-18)24(26)27/h7-14,16,21,23H,2-6,15H2,1H3.
What are the key properties of 3-cyclohexyl-1-(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-one?
3-cyclohexyl-1-(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-one has a molecular weight of 382.46 g/mol, XLogP of 5.24, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-one is sourced from PubChem (CID 46906176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).