1-(5-bromo-2-methoxyphenyl)-2-(4-nitrophenyl)butan-1-one

C17H16BrNO4 — CID 142064479

IUPAC1-(5-bromo-2-methoxyphenyl)-2-(4-nitrophenyl)butan-1-one
SMILESCCC(C(=O)c1cc(Br)ccc1OC)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H16BrNO4/c1-3-14(11-4-7-13(8-5-11)19(21)22)17(20)15-10-12(18)6-9-16(15)23-2/h4-10,14H,3H2,1-2H3
InChIKeyUJLMPLFUKZMMRU-UHFFFAOYSA-N
MW378.22 g/mol
LogP4.74
Rot. Bonds6

About 1-(5-bromo-2-methoxyphenyl)-2-(4-nitrophenyl)butan-1-one

1-(5-bromo-2-methoxyphenyl)-2-(4-nitrophenyl)butan-1-one (PubChem CID 142064479) has the molecular formula C17H16BrNO4 and a molecular weight of 378.22 g/mol. Its IUPAC name is 1-(5-bromo-2-methoxyphenyl)-2-(4-nitrophenyl)butan-1-one.

Molecular Properties

Compound Name1-(5-bromo-2-methoxyphenyl)-2-(4-nitrophenyl)butan-1-one
PubChem CID142064479
Molecular FormulaC17H16BrNO4
Molecular Weight378.22 g/mol
Exact Mass377.03
IUPAC Name1-(5-bromo-2-methoxyphenyl)-2-(4-nitrophenyl)butan-1-one
SMILESCCC(C(=O)c1cc(Br)ccc1OC)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H16BrNO4/c1-3-14(11-4-7-13(8-5-11)19(21)22)17(20)15-10-12(18)6-9-16(15)23-2/h4-10,14H,3H2,1-2H3
InChIKeyUJLMPLFUKZMMRU-UHFFFAOYSA-N
XLogP4.74
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.22
LogP ≤ 54.74
H-Bond Donors ≤ 50
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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Related Compounds

1-(5-bromo-2-methoxyphenyl)-2-ethylbutan-1-one
CID 43161797
(3,4-dimethoxyphenyl)-(4-nitrophenyl)methanol
CID 91678450
ethyl 2-(4-nitrophenyl)-3-oxo-3-(2,4,5-trimethoxyphenyl)propanoate
CID 42656821
1-(5-bromo-2-methoxyphenyl)-2-(hydroxymethyl)-3-methylbutan-1-one
CID 116923287
5-bromo-N-(2-hydroxy-4-nitrophenyl)-2-methoxybenzamide
CID 4982416
3-(3-ethyl-4-methoxyphenyl)-2-(4-nitrophenyl)propanoic acid
CID 82141652
2-methoxy-5-nitrobenzoic acid;zinc
CID 67791241
propan-2-yl 2-(4-nitrophenyl)butanoate
CID 70365783
5-bromo-2-methoxy-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]benzamide
CID 2898800
N-ethyl-2-(4-nitrophenyl)butanamide
CID 20667169
3-(4-bromophenyl)-1-(3,4-dimethoxyphenyl)-3-(4-nitroanilino)propan-1-one
CID 132592385
(2-bromo-4-butan-2-ylphenyl) 5-bromo-2-methoxybenzoate
CID 17187856

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methoxyphenyl)-2-(4-nitrophenyl)butan-1-one?
The IUPAC name of 1-(5-bromo-2-methoxyphenyl)-2-(4-nitrophenyl)butan-1-one (CID 142064479) is 1-(5-bromo-2-methoxyphenyl)-2-(4-nitrophenyl)butan-1-one.
What is the SMILES notation for 1-(5-bromo-2-methoxyphenyl)-2-(4-nitrophenyl)butan-1-one?
The canonical SMILES for 1-(5-bromo-2-methoxyphenyl)-2-(4-nitrophenyl)butan-1-one is CCC(C(=O)c1cc(Br)ccc1OC)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(5-bromo-2-methoxyphenyl)-2-(4-nitrophenyl)butan-1-one?
The InChIKey is UJLMPLFUKZMMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO4/c1-3-14(11-4-7-13(8-5-11)19(21)22)17(20)15-10-12(18)6-9-16(15)23-2/h4-10,14H,3H2,1-2H3.
What are the key properties of 1-(5-bromo-2-methoxyphenyl)-2-(4-nitrophenyl)butan-1-one?
1-(5-bromo-2-methoxyphenyl)-2-(4-nitrophenyl)butan-1-one has a molecular weight of 378.22 g/mol, XLogP of 4.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methoxyphenyl)-2-(4-nitrophenyl)butan-1-one is sourced from PubChem (CID 142064479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).