1-(3,4-dimethoxyphenyl)-3-(4-ethylanilino)-3-(4-methoxy-3-nitrophenyl)propan-1-one

C26H28N2O6 — CID 132592314

IUPAC1-(3,4-dimethoxyphenyl)-3-(4-ethylanilino)-3-(4-methoxy-3-nitrophenyl)propan-1-one
SMILESCCc1ccc(NC(CC(=O)c2ccc(OC)c(OC)c2)c2ccc(OC)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C26H28N2O6/c1-5-17-6-10-20(11-7-17)27-21(18-8-12-24(32-2)22(14-18)28(30)31)16-23(29)19-9-13-25(33-3)26(15-19)34-4/h6-15,21,27H,5,16H2,1-4H3
InChIKeyXXEZPTXMSBJIML-UHFFFAOYSA-N
MW464.52 g/mol
LogP5.61
Rot. Bonds11

About 1-(3,4-dimethoxyphenyl)-3-(4-ethylanilino)-3-(4-methoxy-3-nitrophenyl)propan-1-one

1-(3,4-dimethoxyphenyl)-3-(4-ethylanilino)-3-(4-methoxy-3-nitrophenyl)propan-1-one (PubChem CID 132592314) has the molecular formula C26H28N2O6 and a molecular weight of 464.52 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-(4-ethylanilino)-3-(4-methoxy-3-nitrophenyl)propan-1-one.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3-(4-ethylanilino)-3-(4-methoxy-3-nitrophenyl)propan-1-one
PubChem CID132592314
Molecular FormulaC26H28N2O6
Molecular Weight464.52 g/mol
Exact Mass464.19
IUPAC Name1-(3,4-dimethoxyphenyl)-3-(4-ethylanilino)-3-(4-methoxy-3-nitrophenyl)propan-1-one
SMILESCCc1ccc(NC(CC(=O)c2ccc(OC)c(OC)c2)c2ccc(OC)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C26H28N2O6/c1-5-17-6-10-20(11-7-17)27-21(18-8-12-24(32-2)22(14-18)28(30)31)16-23(29)19-9-13-25(33-3)26(15-19)34-4/h6-15,21,27H,5,16H2,1-4H3
InChIKeyXXEZPTXMSBJIML-UHFFFAOYSA-N
XLogP5.61
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.52
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

1-(3,4-dimethoxyphenyl)-3-(3,4-dimethylanilino)-3-(4-methoxy-3-nitrophenyl)propan-1-one
CID 132592312
3-(4-bromophenyl)-1-(3,4-dimethoxyphenyl)-3-(4-ethylanilino)propan-1-one
CID 132592243
1-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-3-(4-ethylanilino)propan-1-one
CID 132592463
3-(4-chloroanilino)-3-(4-methoxy-3-nitrophenyl)-1-phenylpropan-1-one
CID 132592060
3-(4-bromophenyl)-1-(3,4-dimethoxyphenyl)-3-(4-nitroanilino)propan-1-one
CID 132592385
1-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-3-(4-nitroanilino)propan-1-one
CID 132591658
1-(3,4-dimethoxyphenyl)-3-(3-nitroanilino)-3-(4-propan-2-ylphenyl)propan-1-one
CID 132592351
1-(3,4-dimethoxyphenyl)-3-(3-methylanilino)-3-(4-nitrophenyl)propan-1-one
CID 132592335
3-(4-bromophenyl)-1-(3,4-dimethoxyphenyl)-3-(4-fluoroanilino)propan-1-one
CID 132592241
1-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-3-(3-nitroanilino)propan-1-one
CID 132591657
3-(4-bromoanilino)-3-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)propan-1-one
CID 132593632
3-(3,4-dimethoxyphenyl)-3-(4-iodoanilino)-1-phenylpropan-1-one
CID 132592017

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-3-(4-ethylanilino)-3-(4-methoxy-3-nitrophenyl)propan-1-one?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-(4-ethylanilino)-3-(4-methoxy-3-nitrophenyl)propan-1-one (CID 132592314) is 1-(3,4-dimethoxyphenyl)-3-(4-ethylanilino)-3-(4-methoxy-3-nitrophenyl)propan-1-one.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-(4-ethylanilino)-3-(4-methoxy-3-nitrophenyl)propan-1-one?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-(4-ethylanilino)-3-(4-methoxy-3-nitrophenyl)propan-1-one is CCc1ccc(NC(CC(=O)c2ccc(OC)c(OC)c2)c2ccc(OC)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-(4-ethylanilino)-3-(4-methoxy-3-nitrophenyl)propan-1-one?
The InChIKey is XXEZPTXMSBJIML-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O6/c1-5-17-6-10-20(11-7-17)27-21(18-8-12-24(32-2)22(14-18)28(30)31)16-23(29)19-9-13-25(33-3)26(15-19)34-4/h6-15,21,27H,5,16H2,1-4H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-3-(4-ethylanilino)-3-(4-methoxy-3-nitrophenyl)propan-1-one?
1-(3,4-dimethoxyphenyl)-3-(4-ethylanilino)-3-(4-methoxy-3-nitrophenyl)propan-1-one has a molecular weight of 464.52 g/mol, XLogP of 5.61, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-3-(4-ethylanilino)-3-(4-methoxy-3-nitrophenyl)propan-1-one is sourced from PubChem (CID 132592314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).