5-[[2-(2-bromo-4,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-3-methylbenzoic acid

C18H18BrNO5 — CID 28676599

IUPAC5-[[2-(2-bromo-4,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-3-methylbenzoic acid
SMILESCc1cc(C)c(OCC(=O)Nc2cc(C)c(O)c(C(=O)O)c2)c(Br)c1
InChIInChI=1S/C18H18BrNO5/c1-9-4-11(3)17(14(19)5-9)25-8-15(21)20-12-6-10(2)16(22)13(7-12)18(23)24/h4-7,22H,8H2,1-3H3,(H,20,21)(H,23,24)
InChIKeyKQIDTVFLFMARCP-UHFFFAOYSA-N
MW408.25 g/mol
LogP3.80
Rot. Bonds5

About 5-[[2-(2-bromo-4,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-3-methylbenzoic acid

5-[[2-(2-bromo-4,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-3-methylbenzoic acid (PubChem CID 28676599) has the molecular formula C18H18BrNO5 and a molecular weight of 408.25 g/mol. Its IUPAC name is 5-[[2-(2-bromo-4,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-3-methylbenzoic acid.

Molecular Properties

Compound Name5-[[2-(2-bromo-4,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-3-methylbenzoic acid
PubChem CID28676599
Molecular FormulaC18H18BrNO5
Molecular Weight408.25 g/mol
Exact Mass407.04
IUPAC Name5-[[2-(2-bromo-4,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-3-methylbenzoic acid
SMILESCc1cc(C)c(OCC(=O)Nc2cc(C)c(O)c(C(=O)O)c2)c(Br)c1
InChIInChI=1S/C18H18BrNO5/c1-9-4-11(3)17(14(19)5-9)25-8-15(21)20-12-6-10(2)16(22)13(7-12)18(23)24/h4-7,22H,8H2,1-3H3,(H,20,21)(H,23,24)
InChIKeyKQIDTVFLFMARCP-UHFFFAOYSA-N
XLogP3.80
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.25
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

5-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-2-hydroxy-3-methylbenzoic acid
CID 28676419
5-[[2-(2,3-dimethylphenoxy)acetyl]amino]-2-hydroxy-3-methylbenzoic acid
CID 28675965
4-[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]benzoic acid
CID 28676661
2-(2-bromo-4,6-dimethylphenoxy)-N-pyridin-2-ylacetamide
CID 23737057
2-(2-bromo-4,6-dimethylphenoxy)-N-(5-chloro-2-methylphenyl)acetamide
CID 5169100
2-(2-bromo-4,6-dimethylphenoxy)-N-(2,4-dichlorophenyl)acetamide
CID 23909609
2-(4-bromo-2-chloro-6-methylphenoxy)-N-(3,5-dimethylphenyl)acetamide
CID 7233561
2-(2-bromo-4,6-dimethylphenoxy)-N-(4,5-dihydro-1,3-thiazol-2-yl)acetamide
CID 924627
2-(2,4-dichloro-6-methylphenoxy)-N-(3,5-dimethylphenyl)acetamide
CID 1121099
N-(2-benzyl-1,3-benzoxazol-5-yl)-2-(2-bromo-4,6-dimethylphenoxy)acetamide
CID 17163260
2-(2-amino-4,6-dimethylphenoxy)-N-phenylacetamide
CID 62056347
N-(4-tert-butylphenyl)-2-(2,4,6-trimethylphenoxy)acetamide
CID 7913902

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(2-bromo-4,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-3-methylbenzoic acid?
The IUPAC name of 5-[[2-(2-bromo-4,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-3-methylbenzoic acid (CID 28676599) is 5-[[2-(2-bromo-4,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-3-methylbenzoic acid.
What is the SMILES notation for 5-[[2-(2-bromo-4,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-3-methylbenzoic acid?
The canonical SMILES for 5-[[2-(2-bromo-4,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-3-methylbenzoic acid is Cc1cc(C)c(OCC(=O)Nc2cc(C)c(O)c(C(=O)O)c2)c(Br)c1.
What is the InChIKey of 5-[[2-(2-bromo-4,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-3-methylbenzoic acid?
The InChIKey is KQIDTVFLFMARCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO5/c1-9-4-11(3)17(14(19)5-9)25-8-15(21)20-12-6-10(2)16(22)13(7-12)18(23)24/h4-7,22H,8H2,1-3H3,(H,20,21)(H,23,24).
What are the key properties of 5-[[2-(2-bromo-4,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-3-methylbenzoic acid?
5-[[2-(2-bromo-4,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-3-methylbenzoic acid has a molecular weight of 408.25 g/mol, XLogP of 3.80, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(2-bromo-4,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-3-methylbenzoic acid is sourced from PubChem (CID 28676599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).