3-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-4-methylbenzoic acid

C16H13BrClNO4 — CID 45429183

IUPAC3-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)COc1ccc(Br)cc1Cl
InChIInChI=1S/C16H13BrClNO4/c1-9-2-3-10(16(21)22)6-13(9)19-15(20)8-23-14-5-4-11(17)7-12(14)18/h2-7H,8H2,1H3,(H,19,20)(H,21,22)
InChIKeyMGDLPDGCAMTTSX-UHFFFAOYSA-N
MW398.64 g/mol
LogP4.13
Rot. Bonds5

About 3-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-4-methylbenzoic acid

3-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-4-methylbenzoic acid (PubChem CID 45429183) has the molecular formula C16H13BrClNO4 and a molecular weight of 398.64 g/mol. Its IUPAC name is 3-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-4-methylbenzoic acid
PubChem CID45429183
Molecular FormulaC16H13BrClNO4
Molecular Weight398.64 g/mol
Exact Mass396.97
IUPAC Name3-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)COc1ccc(Br)cc1Cl
InChIInChI=1S/C16H13BrClNO4/c1-9-2-3-10(16(21)22)6-13(9)19-15(20)8-23-14-5-4-11(17)7-12(14)18/h2-7H,8H2,1H3,(H,19,20)(H,21,22)
InChIKeyMGDLPDGCAMTTSX-UHFFFAOYSA-N
XLogP4.13
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.64
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(5-bromo-2-methylphenyl)-2-(2-chlorophenoxy)acetamide
CID 55804154
2-(4-bromo-2-chlorophenoxy)-N-(2,6-dimethylphenyl)acetamide
CID 2230439
2-(4-bromo-2-chlorophenoxy)-N-tert-butylacetamide
CID 885602
4-methyl-3-[(2-phenoxyacetyl)amino]benzoic acid
CID 18070473
3-[[2-(2,4-dichlorophenoxy)acetyl]amino]-4-hydroxybenzoic acid
CID 108753972
3-[(4-bromo-2-chlorophenyl)carbamothioylamino]-4-methylbenzoic acid
CID 2211503
2-(4-bromo-2-chlorophenoxy)-N-(2-phenylphenyl)acetamide
CID 2234948
4-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-N-methylbenzamide
CID 9289895
3-[[2-(3,5-dimethylphenoxy)acetyl]amino]-4-methylbenzoic acid
CID 41177576
4-[2-[[2-(4-bromo-2-chlorophenoxy)acetyl]carbamothioyl]hydrazinyl]-N-(2,5-dimethylphenyl)-4-oxobutanamide
CID 3289549
3-chloro-4-[2-(2-ethoxyanilino)-2-oxoethoxy]benzoic acid
CID 45418602
3-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-4-methoxybenzoic acid
CID 28676331

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-4-methylbenzoic acid?
The IUPAC name of 3-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-4-methylbenzoic acid (CID 45429183) is 3-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-4-methylbenzoic acid?
The canonical SMILES for 3-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1NC(=O)COc1ccc(Br)cc1Cl.
What is the InChIKey of 3-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-4-methylbenzoic acid?
The InChIKey is MGDLPDGCAMTTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClNO4/c1-9-2-3-10(16(21)22)6-13(9)19-15(20)8-23-14-5-4-11(17)7-12(14)18/h2-7H,8H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 3-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-4-methylbenzoic acid?
3-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-4-methylbenzoic acid has a molecular weight of 398.64 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-4-methylbenzoic acid is sourced from PubChem (CID 45429183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).