methyl 2-[[2-(4-bromo-2-methylphenoxy)acetyl]amino]-4,5-dimethoxybenzoate

C19H20BrNO6 — CID 1328483

IUPACmethyl 2-[[2-(4-bromo-2-methylphenoxy)acetyl]amino]-4,5-dimethoxybenzoate
SMILESCOC(=O)c1cc(OC)c(OC)cc1NC(=O)COc1ccc(Br)cc1C
InChIInChI=1S/C19H20BrNO6/c1-11-7-12(20)5-6-15(11)27-10-18(22)21-14-9-17(25-3)16(24-2)8-13(14)19(23)26-4/h5-9H,10H2,1-4H3,(H,21,22)
InChIKeyATWQGKCYDRWSCJ-UHFFFAOYSA-N
MW438.27 g/mol
LogP3.58
Rot. Bonds7

About methyl 2-[[2-(4-bromo-2-methylphenoxy)acetyl]amino]-4,5-dimethoxybenzoate

methyl 2-[[2-(4-bromo-2-methylphenoxy)acetyl]amino]-4,5-dimethoxybenzoate (PubChem CID 1328483) has the molecular formula C19H20BrNO6 and a molecular weight of 438.27 g/mol. Its IUPAC name is methyl 2-[[2-(4-bromo-2-methylphenoxy)acetyl]amino]-4,5-dimethoxybenzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(4-bromo-2-methylphenoxy)acetyl]amino]-4,5-dimethoxybenzoate
PubChem CID1328483
Molecular FormulaC19H20BrNO6
Molecular Weight438.27 g/mol
Exact Mass437.05
IUPAC Namemethyl 2-[[2-(4-bromo-2-methylphenoxy)acetyl]amino]-4,5-dimethoxybenzoate
SMILESCOC(=O)c1cc(OC)c(OC)cc1NC(=O)COc1ccc(Br)cc1C
InChIInChI=1S/C19H20BrNO6/c1-11-7-12(20)5-6-15(11)27-10-18(22)21-14-9-17(25-3)16(24-2)8-13(14)19(23)26-4/h5-9H,10H2,1-4H3,(H,21,22)
InChIKeyATWQGKCYDRWSCJ-UHFFFAOYSA-N
XLogP3.58
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.27
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-bromo-2-[[2-(2,4-dimethylphenoxy)acetyl]amino]benzoate
CID 19168737
2-(4-bromo-2-methylphenoxy)-N-(2-methoxy-5-methylphenyl)acetamide
CID 1363313
methyl 4,5-dimethoxy-2-[[2-(4-methylphenoxy)acetyl]amino]benzoate
CID 8801664
methyl 2-[[2-(2-ethoxyphenoxy)acetyl]amino]-4,5-dimethoxybenzoate
CID 7917770
methyl 4,5-dimethoxy-2-[(2-methoxyacetyl)amino]benzoate
CID 2808926
2-(4-bromo-2-methylphenoxy)-N-[4-[4-[[2-(4-bromo-2-methylphenoxy)acetyl]amino]-3-methylphenyl]-2-methylphenyl]acetamide
CID 5180819
N-(2-acetamidophenyl)-2-(4-bromo-2-methylphenoxy)acetamide
CID 1328492
methyl 4,5-dimethoxy-2-[[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]amino]benzoate
CID 26176842
2-(4-bromo-2-methylphenoxy)-N-(3,5-dimethylphenyl)acetamide
CID 695854
2-[[2-(4-bromo-2-methylphenoxy)acetyl]amino]-N-methylbenzamide
CID 17354006
2-(4-bromo-2-methylphenoxy)-N-naphthalen-1-ylacetamide
CID 1328520
methyl 2-[[2-(3,4-dimethylphenyl)acetyl]amino]-4,5-dimethoxybenzoate
CID 2120642

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(4-bromo-2-methylphenoxy)acetyl]amino]-4,5-dimethoxybenzoate?
The IUPAC name of methyl 2-[[2-(4-bromo-2-methylphenoxy)acetyl]amino]-4,5-dimethoxybenzoate (CID 1328483) is methyl 2-[[2-(4-bromo-2-methylphenoxy)acetyl]amino]-4,5-dimethoxybenzoate.
What is the SMILES notation for methyl 2-[[2-(4-bromo-2-methylphenoxy)acetyl]amino]-4,5-dimethoxybenzoate?
The canonical SMILES for methyl 2-[[2-(4-bromo-2-methylphenoxy)acetyl]amino]-4,5-dimethoxybenzoate is COC(=O)c1cc(OC)c(OC)cc1NC(=O)COc1ccc(Br)cc1C.
What is the InChIKey of methyl 2-[[2-(4-bromo-2-methylphenoxy)acetyl]amino]-4,5-dimethoxybenzoate?
The InChIKey is ATWQGKCYDRWSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrNO6/c1-11-7-12(20)5-6-15(11)27-10-18(22)21-14-9-17(25-3)16(24-2)8-13(14)19(23)26-4/h5-9H,10H2,1-4H3,(H,21,22).
What are the key properties of methyl 2-[[2-(4-bromo-2-methylphenoxy)acetyl]amino]-4,5-dimethoxybenzoate?
methyl 2-[[2-(4-bromo-2-methylphenoxy)acetyl]amino]-4,5-dimethoxybenzoate has a molecular weight of 438.27 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(4-bromo-2-methylphenoxy)acetyl]amino]-4,5-dimethoxybenzoate is sourced from PubChem (CID 1328483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).