4-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]-3-hydroxybenzoic acid

C20H23NO5 — CID 108766535

IUPAC4-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]-3-hydroxybenzoic acid
SMILESCc1ccc(OCC(=O)Nc2ccc(C(=O)O)cc2O)c(C(C)(C)C)c1
InChIInChI=1S/C20H23NO5/c1-12-5-8-17(14(9-12)20(2,3)4)26-11-18(23)21-15-7-6-13(19(24)25)10-16(15)22/h5-10,22H,11H2,1-4H3,(H,21,23)(H,24,25)
InChIKeyRWGRCDJBYPPWGL-UHFFFAOYSA-N
MW357.41 g/mol
LogP3.71
Rot. Bonds5

About 4-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]-3-hydroxybenzoic acid

4-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]-3-hydroxybenzoic acid (PubChem CID 108766535) has the molecular formula C20H23NO5 and a molecular weight of 357.41 g/mol. Its IUPAC name is 4-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]-3-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]-3-hydroxybenzoic acid
PubChem CID108766535
Molecular FormulaC20H23NO5
Molecular Weight357.41 g/mol
Exact Mass357.16
IUPAC Name4-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]-3-hydroxybenzoic acid
SMILESCc1ccc(OCC(=O)Nc2ccc(C(=O)O)cc2O)c(C(C)(C)C)c1
InChIInChI=1S/C20H23NO5/c1-12-5-8-17(14(9-12)20(2,3)4)26-11-18(23)21-15-7-6-13(19(24)25)10-16(15)22/h5-10,22H,11H2,1-4H3,(H,21,23)(H,24,25)
InChIKeyRWGRCDJBYPPWGL-UHFFFAOYSA-N
XLogP3.71
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-4-[[2-(2-methylphenoxy)acetyl]amino]benzoic acid
CID 108744198
1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(2-hydroxy-4-methylphenyl)urea
CID 108877751
2-(2,4-ditert-butylphenoxy)-N-(2,5-dimethylphenyl)acetamide
CID 17356490
methyl 2-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]benzoate
CID 19169245
3-hydroxy-4-[(2-methoxyacetyl)amino]benzoic acid
CID 61277367
2-(2-bromo-4-methylphenoxy)-N-(2-hydroxy-4-methylphenyl)acetamide
CID 9370222
3-[[2-(2,4-dimethylphenoxy)acetyl]amino]-4-methoxybenzoic acid
CID 28675994
N-[2-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]ethyl]-3,5-dihydroxybenzamide
CID 108541208
3-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]propanoic acid
CID 9157836
2-(4-bromo-2-tert-butylphenoxy)-N-(4-bromo-2-methylphenyl)acetamide
CID 19227918
N-benzhydryl-2-(2-tert-butyl-4-methylphenoxy)acetamide
CID 19169265
N-[2-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]ethyl]-2-phenoxyacetamide
CID 108541189

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]-3-hydroxybenzoic acid?
The IUPAC name of 4-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]-3-hydroxybenzoic acid (CID 108766535) is 4-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]-3-hydroxybenzoic acid.
What is the SMILES notation for 4-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]-3-hydroxybenzoic acid?
The canonical SMILES for 4-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]-3-hydroxybenzoic acid is Cc1ccc(OCC(=O)Nc2ccc(C(=O)O)cc2O)c(C(C)(C)C)c1.
What is the InChIKey of 4-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]-3-hydroxybenzoic acid?
The InChIKey is RWGRCDJBYPPWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5/c1-12-5-8-17(14(9-12)20(2,3)4)26-11-18(23)21-15-7-6-13(19(24)25)10-16(15)22/h5-10,22H,11H2,1-4H3,(H,21,23)(H,24,25).
What are the key properties of 4-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]-3-hydroxybenzoic acid?
4-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]-3-hydroxybenzoic acid has a molecular weight of 357.41 g/mol, XLogP of 3.71, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]-3-hydroxybenzoic acid is sourced from PubChem (CID 108766535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).