methyl 2-[4-[(4-bromobenzoyl)amino]-3-methylphenoxy]acetate

C17H16BrNO4 — CID 55916233

IUPACmethyl 2-[4-[(4-bromobenzoyl)amino]-3-methylphenoxy]acetate
SMILESCOC(=O)COc1ccc(NC(=O)c2ccc(Br)cc2)c(C)c1
InChIInChI=1S/C17H16BrNO4/c1-11-9-14(23-10-16(20)22-2)7-8-15(11)19-17(21)12-3-5-13(18)6-4-12/h3-9H,10H2,1-2H3,(H,19,21)
InChIKeyIXRVMEAFPXFJHQ-UHFFFAOYSA-N
MW378.22 g/mol
LogP3.56
Rot. Bonds5

About methyl 2-[4-[(4-bromobenzoyl)amino]-3-methylphenoxy]acetate

methyl 2-[4-[(4-bromobenzoyl)amino]-3-methylphenoxy]acetate (PubChem CID 55916233) has the molecular formula C17H16BrNO4 and a molecular weight of 378.22 g/mol. Its IUPAC name is methyl 2-[4-[(4-bromobenzoyl)amino]-3-methylphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(4-bromobenzoyl)amino]-3-methylphenoxy]acetate
PubChem CID55916233
Molecular FormulaC17H16BrNO4
Molecular Weight378.22 g/mol
Exact Mass377.03
IUPAC Namemethyl 2-[4-[(4-bromobenzoyl)amino]-3-methylphenoxy]acetate
SMILESCOC(=O)COc1ccc(NC(=O)c2ccc(Br)cc2)c(C)c1
InChIInChI=1S/C17H16BrNO4/c1-11-9-14(23-10-16(20)22-2)7-8-15(11)19-17(21)12-3-5-13(18)6-4-12/h3-9H,10H2,1-2H3,(H,19,21)
InChIKeyIXRVMEAFPXFJHQ-UHFFFAOYSA-N
XLogP3.56
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.22
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-N-(4-ethoxy-2-methylphenyl)benzamide
CID 47267913
methyl 2-[3-methyl-4-[(9-oxofluorene-2-carbonyl)amino]phenoxy]acetate
CID 55916624
methyl 2-[4-[[4-(butan-2-ylsulfamoyl)benzoyl]amino]-3-methylphenoxy]acetate
CID 55915344
methyl 2-[4-[[4-(benzenesulfonylmethyl)benzoyl]amino]-3-methylphenoxy]acetate
CID 55916883
methyl 2-[4-[(4-chloro-3-methylsulfonylbenzoyl)amino]-3-methylphenoxy]acetate
CID 55916102
[4-[(2,4-dimethylphenyl)carbamoyl]phenyl] 2-(2,4-dibromophenoxy)acetate
CID 19179693
methyl 2-[4-[[5-[(3-bromophenoxy)methyl]furan-2-carbonyl]amino]-3-methylphenoxy]acetate
CID 55917271
4-bromo-N-(4-iodo-2-methylphenyl)benzamide
CID 1379401
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate
CID 40706675
methyl 2-[4-(4-aminobutanoylamino)-3-methylphenoxy]acetate
CID 119299848
methyl 2-[4-[(1-aminocyclopropanecarbonyl)amino]-3-methylphenoxy]acetate
CID 119742503
5-bromo-N-(4-ethoxy-2-methylphenyl)pyridine-3-carboxamide
CID 47312097

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(4-bromobenzoyl)amino]-3-methylphenoxy]acetate?
The IUPAC name of methyl 2-[4-[(4-bromobenzoyl)amino]-3-methylphenoxy]acetate (CID 55916233) is methyl 2-[4-[(4-bromobenzoyl)amino]-3-methylphenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[(4-bromobenzoyl)amino]-3-methylphenoxy]acetate?
The canonical SMILES for methyl 2-[4-[(4-bromobenzoyl)amino]-3-methylphenoxy]acetate is COC(=O)COc1ccc(NC(=O)c2ccc(Br)cc2)c(C)c1.
What is the InChIKey of methyl 2-[4-[(4-bromobenzoyl)amino]-3-methylphenoxy]acetate?
The InChIKey is IXRVMEAFPXFJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO4/c1-11-9-14(23-10-16(20)22-2)7-8-15(11)19-17(21)12-3-5-13(18)6-4-12/h3-9H,10H2,1-2H3,(H,19,21).
What are the key properties of methyl 2-[4-[(4-bromobenzoyl)amino]-3-methylphenoxy]acetate?
methyl 2-[4-[(4-bromobenzoyl)amino]-3-methylphenoxy]acetate has a molecular weight of 378.22 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(4-bromobenzoyl)amino]-3-methylphenoxy]acetate is sourced from PubChem (CID 55916233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).