3-(4-bromophenyl)-1-(3,4-dimethoxyphenyl)-3-(4-nitroanilino)propan-1-one

C23H21BrN2O5 — CID 132592385

IUPAC3-(4-bromophenyl)-1-(3,4-dimethoxyphenyl)-3-(4-nitroanilino)propan-1-one
SMILESCOc1ccc(C(=O)CC(Nc2ccc([N+](=O)[O-])cc2)c2ccc(Br)cc2)cc1OC
InChIInChI=1S/C23H21BrN2O5/c1-30-22-12-5-16(13-23(22)31-2)21(27)14-20(15-3-6-17(24)7-4-15)25-18-8-10-19(11-9-18)26(28)29/h3-13,20,25H,14H2,1-2H3
InChIKeyINHLFZMBQZEXIL-UHFFFAOYSA-N
MW485.33 g/mol
LogP5.80
Rot. Bonds9

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

3-(4-bromophenyl)-1-(3,4-dimethoxyphenyl)-3-(4-nitroanilino)propan-1-one (PubChem CID 132592385) has the molecular formula C23H21BrN2O5 and a molecular weight of 485.33 g/mol. Its IUPAC name is 3-(4-bromophenyl)-1-(3,4-dimethoxyphenyl)-3-(4-nitroanilino)propan-1-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-1-(3,4-dimethoxyphenyl)-3-(4-nitroanilino)propan-1-one
PubChem CID132592385
Molecular FormulaC23H21BrN2O5
Molecular Weight485.33 g/mol
Exact Mass484.06
IUPAC Name3-(4-bromophenyl)-1-(3,4-dimethoxyphenyl)-3-(4-nitroanilino)propan-1-one
SMILESCOc1ccc(C(=O)CC(Nc2ccc([N+](=O)[O-])cc2)c2ccc(Br)cc2)cc1OC
InChIInChI=1S/C23H21BrN2O5/c1-30-22-12-5-16(13-23(22)31-2)21(27)14-20(15-3-6-17(24)7-4-15)25-18-8-10-19(11-9-18)26(28)29/h3-13,20,25H,14H2,1-2H3
InChIKeyINHLFZMBQZEXIL-UHFFFAOYSA-N
XLogP5.80
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.33
LogP ≤ 55.80
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

(3R)-1-(4-bromophenyl)-3-(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-one
CID 26748265
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
3-(4-bromophenyl)-1-(3,4-dimethoxyphenyl)-3-(4-ethylanilino)propan-1-one
CID 132592243
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
3-(4-bromoanilino)-3-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)propan-1-one
CID 132593632
1-(3,4-dimethoxyphenyl)-3-(4-ethylanilino)-3-(4-methoxy-3-nitrophenyl)propan-1-one
CID 132592314
1-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-3-(4-ethylanilino)propan-1-one
CID 132592463
1-(3,4-dimethoxyphenyl)-3-(3,4-dimethylanilino)-3-(4-methoxy-3-nitrophenyl)propan-1-one
CID 132592312
3-anilino-3-(4-methoxyphenyl)-1-(4-nitrophenyl)propan-1-one
CID 2947002
(3S)-1-(4-bromophenyl)-3-(4-methoxyanilino)-3-(4-methoxyphenyl)propan-1-one
CID 94844105

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-1-(3,4-dimethoxyphenyl)-3-(4-nitroanilino)propan-1-one?
The IUPAC name of 3-(4-bromophenyl)-1-(3,4-dimethoxyphenyl)-3-(4-nitroanilino)propan-1-one (CID 132592385) is 3-(4-bromophenyl)-1-(3,4-dimethoxyphenyl)-3-(4-nitroanilino)propan-1-one.
What is the SMILES notation for 3-(4-bromophenyl)-1-(3,4-dimethoxyphenyl)-3-(4-nitroanilino)propan-1-one?
The canonical SMILES for 3-(4-bromophenyl)-1-(3,4-dimethoxyphenyl)-3-(4-nitroanilino)propan-1-one is COc1ccc(C(=O)CC(Nc2ccc([N+](=O)[O-])cc2)c2ccc(Br)cc2)cc1OC.
What is the InChIKey of 3-(4-bromophenyl)-1-(3,4-dimethoxyphenyl)-3-(4-nitroanilino)propan-1-one?
The InChIKey is INHLFZMBQZEXIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN2O5/c1-30-22-12-5-16(13-23(22)31-2)21(27)14-20(15-3-6-17(24)7-4-15)25-18-8-10-19(11-9-18)26(28)29/h3-13,20,25H,14H2,1-2H3.
What are the key properties of 3-(4-bromophenyl)-1-(3,4-dimethoxyphenyl)-3-(4-nitroanilino)propan-1-one?
3-(4-bromophenyl)-1-(3,4-dimethoxyphenyl)-3-(4-nitroanilino)propan-1-one has a molecular weight of 485.33 g/mol, XLogP of 5.80, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-1-(3,4-dimethoxyphenyl)-3-(4-nitroanilino)propan-1-one is sourced from PubChem (CID 132592385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).