5-bromo-2-hydroxy-3-[(3-methoxyphenyl)-(oxiran-2-yl)methyl]-N-methylbenzamide

C18H18BrNO4 — CID 131987138

IUPAC5-bromo-2-hydroxy-3-[(3-methoxyphenyl)-(oxiran-2-yl)methyl]-N-methylbenzamide
SMILESCNC(=O)c1cc(Br)cc(C(c2cccc(OC)c2)C2CO2)c1O
InChIInChI=1S/C18H18BrNO4/c1-20-18(22)14-8-11(19)7-13(17(14)21)16(15-9-24-15)10-4-3-5-12(6-10)23-2/h3-8,15-16,21H,9H2,1-2H3,(H,20,22)
InChIKeyLEWMWEOUIMFIRQ-UHFFFAOYSA-N
MW392.25 g/mol
LogP3.05
Rot. Bonds5

About 5-bromo-2-hydroxy-3-[(3-methoxyphenyl)-(oxiran-2-yl)methyl]-N-methylbenzamide

5-bromo-2-hydroxy-3-[(3-methoxyphenyl)-(oxiran-2-yl)methyl]-N-methylbenzamide (PubChem CID 131987138) has the molecular formula C18H18BrNO4 and a molecular weight of 392.25 g/mol. Its IUPAC name is 5-bromo-2-hydroxy-3-[(3-methoxyphenyl)-(oxiran-2-yl)methyl]-N-methylbenzamide.

Molecular Properties

Compound Name5-bromo-2-hydroxy-3-[(3-methoxyphenyl)-(oxiran-2-yl)methyl]-N-methylbenzamide
PubChem CID131987138
Molecular FormulaC18H18BrNO4
Molecular Weight392.25 g/mol
Exact Mass391.04
IUPAC Name5-bromo-2-hydroxy-3-[(3-methoxyphenyl)-(oxiran-2-yl)methyl]-N-methylbenzamide
SMILESCNC(=O)c1cc(Br)cc(C(c2cccc(OC)c2)C2CO2)c1O
InChIInChI=1S/C18H18BrNO4/c1-20-18(22)14-8-11(19)7-13(17(14)21)16(15-9-24-15)10-4-3-5-12(6-10)23-2/h3-8,15-16,21H,9H2,1-2H3,(H,20,22)
InChIKeyLEWMWEOUIMFIRQ-UHFFFAOYSA-N
XLogP3.05
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.25
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

3-(5-bromo-2-fluorophenyl)-2-(3-methoxyphenyl)-3-oxopropanenitrile
CID 61262742
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2-bromo-N-[1-(3-methoxyphenyl)ethyl]benzamide
CID 17329704
2-(3-methoxyphenyl)-4-methyl-3-oxopentanenitrile
CID 61262930
2,4,6-tribromo-N-[1-(3-methoxyphenyl)ethyl]aniline
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2-chloro-2-(3-methoxyphenyl)-N-methylacetamide
CID 10036152
1,3-dicyclopropyl-1,3-bis(3-methoxyphenyl)propan-2-one
CID 141244570
(2S)-2-(3-methoxyphenyl)-3-oxobutanenitrile
CID 6928256
2-cyclobutyl-2-(3-methoxyphenyl)acetic acid
CID 82024093
[(1R)-1-(3-methoxyphenyl)ethyl]-trimethylsilane
CID 132551583
1-(3-methoxyphenyl)-1-(methylamino)propan-2-ol
CID 116859509
3-bromo-2-chloro-N-[1-(3-methoxyphenyl)ethyl]benzamide
CID 103985511

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-hydroxy-3-[(3-methoxyphenyl)-(oxiran-2-yl)methyl]-N-methylbenzamide?
The IUPAC name of 5-bromo-2-hydroxy-3-[(3-methoxyphenyl)-(oxiran-2-yl)methyl]-N-methylbenzamide (CID 131987138) is 5-bromo-2-hydroxy-3-[(3-methoxyphenyl)-(oxiran-2-yl)methyl]-N-methylbenzamide.
What is the SMILES notation for 5-bromo-2-hydroxy-3-[(3-methoxyphenyl)-(oxiran-2-yl)methyl]-N-methylbenzamide?
The canonical SMILES for 5-bromo-2-hydroxy-3-[(3-methoxyphenyl)-(oxiran-2-yl)methyl]-N-methylbenzamide is CNC(=O)c1cc(Br)cc(C(c2cccc(OC)c2)C2CO2)c1O.
What is the InChIKey of 5-bromo-2-hydroxy-3-[(3-methoxyphenyl)-(oxiran-2-yl)methyl]-N-methylbenzamide?
The InChIKey is LEWMWEOUIMFIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO4/c1-20-18(22)14-8-11(19)7-13(17(14)21)16(15-9-24-15)10-4-3-5-12(6-10)23-2/h3-8,15-16,21H,9H2,1-2H3,(H,20,22).
What are the key properties of 5-bromo-2-hydroxy-3-[(3-methoxyphenyl)-(oxiran-2-yl)methyl]-N-methylbenzamide?
5-bromo-2-hydroxy-3-[(3-methoxyphenyl)-(oxiran-2-yl)methyl]-N-methylbenzamide has a molecular weight of 392.25 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-hydroxy-3-[(3-methoxyphenyl)-(oxiran-2-yl)methyl]-N-methylbenzamide is sourced from PubChem (CID 131987138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).