(4-bromo-2,5-dimethoxyphenyl)methyl 3-acetamidobenzoate

C18H18BrNO5 — CID 8821021

IUPAC(4-bromo-2,5-dimethoxyphenyl)methyl 3-acetamidobenzoate
SMILESCOc1cc(COC(=O)c2cccc(NC(C)=O)c2)c(OC)cc1Br
InChIInChI=1S/C18H18BrNO5/c1-11(21)20-14-6-4-5-12(7-14)18(22)25-10-13-8-17(24-3)15(19)9-16(13)23-2/h4-9H,10H2,1-3H3,(H,20,21)
InChIKeyAZGQWFCDXJMMQO-UHFFFAOYSA-N
MW408.25 g/mol
LogP3.78
Rot. Bonds6

About (4-bromo-2,5-dimethoxyphenyl)methyl 3-acetamidobenzoate

(4-bromo-2,5-dimethoxyphenyl)methyl 3-acetamidobenzoate (PubChem CID 8821021) has the molecular formula C18H18BrNO5 and a molecular weight of 408.25 g/mol. Its IUPAC name is (4-bromo-2,5-dimethoxyphenyl)methyl 3-acetamidobenzoate.

Molecular Properties

Compound Name(4-bromo-2,5-dimethoxyphenyl)methyl 3-acetamidobenzoate
PubChem CID8821021
Molecular FormulaC18H18BrNO5
Molecular Weight408.25 g/mol
Exact Mass407.04
IUPAC Name(4-bromo-2,5-dimethoxyphenyl)methyl 3-acetamidobenzoate
SMILESCOc1cc(COC(=O)c2cccc(NC(C)=O)c2)c(OC)cc1Br
InChIInChI=1S/C18H18BrNO5/c1-11(21)20-14-6-4-5-12(7-14)18(22)25-10-13-8-17(24-3)15(19)9-16(13)23-2/h4-9H,10H2,1-3H3,(H,20,21)
InChIKeyAZGQWFCDXJMMQO-UHFFFAOYSA-N
XLogP3.78
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.25
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-bromo-2,5-dimethoxyphenyl)methyl 3-(carbamoylamino)benzoate
CID 8803838
ethyl 3-acetamidobenzoate
CID 700589
(4,5-dimethoxy-2-methylphenyl)methyl 3-bromobenzoate
CID 7663223
(2,6-dichlorophenyl)methyl 3-acetamidobenzoate
CID 976117
(4-bromo-2,5-dimethoxyphenyl)methyl thiophene-2-carboxylate
CID 8631233
[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-acetamidobenzoate
CID 7433764
[2-(3,4-dimethylanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2582184
(2-methoxy-5-methylphenyl)methyl 3-(thiophene-2-carbonylamino)benzoate
CID 7644966
[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 42970130
(3-nitrophenyl)methyl 3-acetamidobenzoate
CID 2582139
[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 3-acetamidobenzoate
CID 7842393
(5-cyano-2-fluorophenyl)methyl 3-acetamidobenzoate
CID 17406508

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2,5-dimethoxyphenyl)methyl 3-acetamidobenzoate?
The IUPAC name of (4-bromo-2,5-dimethoxyphenyl)methyl 3-acetamidobenzoate (CID 8821021) is (4-bromo-2,5-dimethoxyphenyl)methyl 3-acetamidobenzoate.
What is the SMILES notation for (4-bromo-2,5-dimethoxyphenyl)methyl 3-acetamidobenzoate?
The canonical SMILES for (4-bromo-2,5-dimethoxyphenyl)methyl 3-acetamidobenzoate is COc1cc(COC(=O)c2cccc(NC(C)=O)c2)c(OC)cc1Br.
What is the InChIKey of (4-bromo-2,5-dimethoxyphenyl)methyl 3-acetamidobenzoate?
The InChIKey is AZGQWFCDXJMMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO5/c1-11(21)20-14-6-4-5-12(7-14)18(22)25-10-13-8-17(24-3)15(19)9-16(13)23-2/h4-9H,10H2,1-3H3,(H,20,21).
What are the key properties of (4-bromo-2,5-dimethoxyphenyl)methyl 3-acetamidobenzoate?
(4-bromo-2,5-dimethoxyphenyl)methyl 3-acetamidobenzoate has a molecular weight of 408.25 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2,5-dimethoxyphenyl)methyl 3-acetamidobenzoate is sourced from PubChem (CID 8821021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).