4-bromo-N-[3-[2-(3,4-dimethylphenyl)-2-oxoethoxy]phenyl]benzamide

C23H20BrNO3 — CID 1218497

IUPAC4-bromo-N-[3-[2-(3,4-dimethylphenyl)-2-oxoethoxy]phenyl]benzamide
SMILESCc1ccc(C(=O)COc2cccc(NC(=O)c3ccc(Br)cc3)c2)cc1C
InChIInChI=1S/C23H20BrNO3/c1-15-6-7-18(12-16(15)2)22(26)14-28-21-5-3-4-20(13-21)25-23(27)17-8-10-19(24)11-9-17/h3-13H,14H2,1-2H3,(H,25,27)
InChIKeyNAZVWGSZDRQLQV-UHFFFAOYSA-N
MW438.32 g/mol
LogP5.58
Rot. Bonds6

About 4-bromo-N-[3-[2-(3,4-dimethylphenyl)-2-oxoethoxy]phenyl]benzamide

4-bromo-N-[3-[2-(3,4-dimethylphenyl)-2-oxoethoxy]phenyl]benzamide (PubChem CID 1218497) has the molecular formula C23H20BrNO3 and a molecular weight of 438.32 g/mol. Its IUPAC name is 4-bromo-N-[3-[2-(3,4-dimethylphenyl)-2-oxoethoxy]phenyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[3-[2-(3,4-dimethylphenyl)-2-oxoethoxy]phenyl]benzamide
PubChem CID1218497
Molecular FormulaC23H20BrNO3
Molecular Weight438.32 g/mol
Exact Mass437.06
IUPAC Name4-bromo-N-[3-[2-(3,4-dimethylphenyl)-2-oxoethoxy]phenyl]benzamide
SMILESCc1ccc(C(=O)COc2cccc(NC(=O)c3ccc(Br)cc3)c2)cc1C
InChIInChI=1S/C23H20BrNO3/c1-15-6-7-18(12-16(15)2)22(26)14-28-21-5-3-4-20(13-21)25-23(27)17-8-10-19(24)11-9-17/h3-13H,14H2,1-2H3,(H,25,27)
InChIKeyNAZVWGSZDRQLQV-UHFFFAOYSA-N
XLogP5.58
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.32
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-[3-[2-(4-chlorophenyl)-2-oxoethoxy]phenyl]benzamide
CID 19644940
4-bromo-N-[3-(2-phenoxyethoxy)phenyl]benzamide
CID 54791265
N-[3-[2-(4-methoxyphenyl)-2-oxoethoxy]phenyl]-4-methylbenzamide
CID 19644977
4-bromo-N-(3-propan-2-yloxyphenyl)benzamide
CID 54791087
1-(3,4-dimethylphenyl)-2-(3-fluorophenoxy)ethanone
CID 43413436
4-[[2-(3,4-dimethylphenoxy)acetyl]amino]-N-phenylbenzamide
CID 17359274
1-(4-bromophenyl)-2-(3-ethoxyphenoxy)ethanone
CID 62337475
N-[3-[2-(2-methylanilino)-2-oxoethoxy]phenyl]benzamide
CID 18870161
4-bromo-N-(3-methoxyphenyl)-3-methylbenzamide
CID 112705642
4-bromo-N-[3-[(2S)-1-oxo-1-phenylpropan-2-yl]oxyphenyl]benzamide
CID 1218528
methyl 4-[[3-(2-methylprop-2-enoxy)phenyl]carbamoyl]benzoate
CID 17178302
4-(chloromethyl)-N-(3-ethoxyphenyl)benzamide
CID 60933770

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-[2-(3,4-dimethylphenyl)-2-oxoethoxy]phenyl]benzamide?
The IUPAC name of 4-bromo-N-[3-[2-(3,4-dimethylphenyl)-2-oxoethoxy]phenyl]benzamide (CID 1218497) is 4-bromo-N-[3-[2-(3,4-dimethylphenyl)-2-oxoethoxy]phenyl]benzamide.
What is the SMILES notation for 4-bromo-N-[3-[2-(3,4-dimethylphenyl)-2-oxoethoxy]phenyl]benzamide?
The canonical SMILES for 4-bromo-N-[3-[2-(3,4-dimethylphenyl)-2-oxoethoxy]phenyl]benzamide is Cc1ccc(C(=O)COc2cccc(NC(=O)c3ccc(Br)cc3)c2)cc1C.
What is the InChIKey of 4-bromo-N-[3-[2-(3,4-dimethylphenyl)-2-oxoethoxy]phenyl]benzamide?
The InChIKey is NAZVWGSZDRQLQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrNO3/c1-15-6-7-18(12-16(15)2)22(26)14-28-21-5-3-4-20(13-21)25-23(27)17-8-10-19(24)11-9-17/h3-13H,14H2,1-2H3,(H,25,27).
What are the key properties of 4-bromo-N-[3-[2-(3,4-dimethylphenyl)-2-oxoethoxy]phenyl]benzamide?
4-bromo-N-[3-[2-(3,4-dimethylphenyl)-2-oxoethoxy]phenyl]benzamide has a molecular weight of 438.32 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-[2-(3,4-dimethylphenyl)-2-oxoethoxy]phenyl]benzamide is sourced from PubChem (CID 1218497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).