N,4-bis(3-bromophenyl)-3-oxobutanamide

C16H13Br2NO2 — CID 159771681

IUPACN,4-bis(3-bromophenyl)-3-oxobutanamide
SMILESO=C(CC(=O)Nc1cccc(Br)c1)Cc1cccc(Br)c1
InChIInChI=1S/C16H13Br2NO2/c17-12-4-1-3-11(7-12)8-15(20)10-16(21)19-14-6-2-5-13(18)9-14/h1-7,9H,8,10H2,(H,19,21)
InChIKeyGQLAXIAAJXXYEN-UHFFFAOYSA-N
MW411.09 g/mol
LogP4.35
Rot. Bonds5

About N,4-bis(3-bromophenyl)-3-oxobutanamide

N,4-bis(3-bromophenyl)-3-oxobutanamide (PubChem CID 159771681) has the molecular formula C16H13Br2NO2 and a molecular weight of 411.09 g/mol. Its IUPAC name is N,4-bis(3-bromophenyl)-3-oxobutanamide.

Molecular Properties

Compound NameN,4-bis(3-bromophenyl)-3-oxobutanamide
PubChem CID159771681
Molecular FormulaC16H13Br2NO2
Molecular Weight411.09 g/mol
Exact Mass408.93
IUPAC NameN,4-bis(3-bromophenyl)-3-oxobutanamide
SMILESO=C(CC(=O)Nc1cccc(Br)c1)Cc1cccc(Br)c1
InChIInChI=1S/C16H13Br2NO2/c17-12-4-1-3-11(7-12)8-15(20)10-16(21)19-14-6-2-5-13(18)9-14/h1-7,9H,8,10H2,(H,19,21)
InChIKeyGQLAXIAAJXXYEN-UHFFFAOYSA-N
XLogP4.35
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.09
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N'-(3-bromophenyl)-N-phenylpropanediamide
CID 108952873
2-(3-bromophenyl)-N-(3,5-dimethylphenyl)acetamide
CID 100697605
N-(3-bromophenyl)-4-methyl-3-oxopentanamide
CID 134357858
2-(3-bromophenyl)-N-naphthalen-2-ylacetamide
CID 100697686
3-(3-bromophenyl)-N-(3-hydroxyphenyl)propanamide
CID 78783817
N-(3-bromophenyl)-3,3-dimethylbutanamide
CID 842233
N-(3-bromophenyl)-2-cyanoacetamide
CID 846049
N-(3-bromophenyl)-2-(2-methylphenyl)acetamide
CID 24705879
3-(3-aminophenyl)-N-(3-bromophenyl)propanamide
CID 28713600
3-bromo-N-[3-[(2-phenylacetyl)amino]phenyl]benzamide
CID 54790995
2-(3-bromophenyl)acetate
CID 3608673
2-(4-bromoanilino)-N-(3-bromophenyl)acetamide
CID 7492464

Frequently Asked Questions

What is the IUPAC name of N,4-bis(3-bromophenyl)-3-oxobutanamide?
The IUPAC name of N,4-bis(3-bromophenyl)-3-oxobutanamide (CID 159771681) is N,4-bis(3-bromophenyl)-3-oxobutanamide.
What is the SMILES notation for N,4-bis(3-bromophenyl)-3-oxobutanamide?
The canonical SMILES for N,4-bis(3-bromophenyl)-3-oxobutanamide is O=C(CC(=O)Nc1cccc(Br)c1)Cc1cccc(Br)c1.
What is the InChIKey of N,4-bis(3-bromophenyl)-3-oxobutanamide?
The InChIKey is GQLAXIAAJXXYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Br2NO2/c17-12-4-1-3-11(7-12)8-15(20)10-16(21)19-14-6-2-5-13(18)9-14/h1-7,9H,8,10H2,(H,19,21).
What are the key properties of N,4-bis(3-bromophenyl)-3-oxobutanamide?
N,4-bis(3-bromophenyl)-3-oxobutanamide has a molecular weight of 411.09 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-bis(3-bromophenyl)-3-oxobutanamide is sourced from PubChem (CID 159771681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).