1-(3,4-dimethoxyphenyl)-3-(3-nitroanilino)-3-(4-propan-2-ylphenyl)propan-1-one

C26H28N2O5 — CID 132592351

IUPAC1-(3,4-dimethoxyphenyl)-3-(3-nitroanilino)-3-(4-propan-2-ylphenyl)propan-1-one
SMILESCOc1ccc(C(=O)CC(Nc2cccc([N+](=O)[O-])c2)c2ccc(C(C)C)cc2)cc1OC
InChIInChI=1S/C26H28N2O5/c1-17(2)18-8-10-19(11-9-18)23(27-21-6-5-7-22(15-21)28(30)31)16-24(29)20-12-13-25(32-3)26(14-20)33-4/h5-15,17,23,27H,16H2,1-4H3
InChIKeyBFHZZWIBTSFVIQ-UHFFFAOYSA-N
MW448.52 g/mol
LogP6.16
Rot. Bonds10

About 1-(3,4-dimethoxyphenyl)-3-(3-nitroanilino)-3-(4-propan-2-ylphenyl)propan-1-one

1-(3,4-dimethoxyphenyl)-3-(3-nitroanilino)-3-(4-propan-2-ylphenyl)propan-1-one (PubChem CID 132592351) has the molecular formula C26H28N2O5 and a molecular weight of 448.52 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-(3-nitroanilino)-3-(4-propan-2-ylphenyl)propan-1-one.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3-(3-nitroanilino)-3-(4-propan-2-ylphenyl)propan-1-one
PubChem CID132592351
Molecular FormulaC26H28N2O5
Molecular Weight448.52 g/mol
Exact Mass448.20
IUPAC Name1-(3,4-dimethoxyphenyl)-3-(3-nitroanilino)-3-(4-propan-2-ylphenyl)propan-1-one
SMILESCOc1ccc(C(=O)CC(Nc2cccc([N+](=O)[O-])c2)c2ccc(C(C)C)cc2)cc1OC
InChIInChI=1S/C26H28N2O5/c1-17(2)18-8-10-19(11-9-18)23(27-21-6-5-7-22(15-21)28(30)31)16-24(29)20-12-13-25(32-3)26(14-20)33-4/h5-15,17,23,27H,16H2,1-4H3
InChIKeyBFHZZWIBTSFVIQ-UHFFFAOYSA-N
XLogP6.16
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.52
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-3-(3-nitroanilino)propan-1-one
CID 132591657
1-(3,4-dimethoxyphenyl)-3-(3-methylanilino)-3-(4-nitrophenyl)propan-1-one
CID 132592335
1-(4-bromophenyl)-3-(3-nitroanilino)-3-(4-propan-2-ylphenyl)propan-1-one
CID 132592484
3-(4-bromophenyl)-1-(3,4-dimethoxyphenyl)-3-(4-nitroanilino)propan-1-one
CID 132592385
3-(4-methoxyphenyl)-3-(3-nitroanilino)-1-phenylpropan-1-one
CID 132592363
3-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)-3-(3-nitroanilino)propan-1-one
CID 132592354
1-(4-chlorophenyl)-3-(3-nitroanilino)-3-phenylpropan-1-one
CID 15731331
(3R)-3-(4-chlorophenyl)-3-(3-nitroanilino)-1-phenylpropan-1-one
CID 2222825
1-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-3-(4-nitroanilino)propan-1-one
CID 132591658
1-(3,4-dimethoxyphenyl)-3-(3,4-dimethylanilino)-3-(4-methoxy-3-nitrophenyl)propan-1-one
CID 132592312
3-(3,4-dimethylanilino)-1-(4-methoxyphenyl)-3-(3-nitrophenyl)propan-1-one
CID 132592196
1-(3,4-dimethoxyphenyl)-3-(4-ethylanilino)-3-(4-methoxy-3-nitrophenyl)propan-1-one
CID 132592314

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-3-(3-nitroanilino)-3-(4-propan-2-ylphenyl)propan-1-one?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-(3-nitroanilino)-3-(4-propan-2-ylphenyl)propan-1-one (CID 132592351) is 1-(3,4-dimethoxyphenyl)-3-(3-nitroanilino)-3-(4-propan-2-ylphenyl)propan-1-one.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-(3-nitroanilino)-3-(4-propan-2-ylphenyl)propan-1-one?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-(3-nitroanilino)-3-(4-propan-2-ylphenyl)propan-1-one is COc1ccc(C(=O)CC(Nc2cccc([N+](=O)[O-])c2)c2ccc(C(C)C)cc2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-(3-nitroanilino)-3-(4-propan-2-ylphenyl)propan-1-one?
The InChIKey is BFHZZWIBTSFVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O5/c1-17(2)18-8-10-19(11-9-18)23(27-21-6-5-7-22(15-21)28(30)31)16-24(29)20-12-13-25(32-3)26(14-20)33-4/h5-15,17,23,27H,16H2,1-4H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-3-(3-nitroanilino)-3-(4-propan-2-ylphenyl)propan-1-one?
1-(3,4-dimethoxyphenyl)-3-(3-nitroanilino)-3-(4-propan-2-ylphenyl)propan-1-one has a molecular weight of 448.52 g/mol, XLogP of 6.16, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-3-(3-nitroanilino)-3-(4-propan-2-ylphenyl)propan-1-one is sourced from PubChem (CID 132592351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).