5-[[2-(3,4-dimethylphenoxy)acetyl]amino]-2-hydroxybenzoic acid

C17H17NO5 — CID 2231577

IUPAC5-[[2-(3,4-dimethylphenoxy)acetyl]amino]-2-hydroxybenzoic acid
SMILESCc1ccc(OCC(=O)Nc2ccc(O)c(C(=O)O)c2)cc1C
InChIInChI=1S/C17H17NO5/c1-10-3-5-13(7-11(10)2)23-9-16(20)18-12-4-6-15(19)14(8-12)17(21)22/h3-8,19H,9H2,1-2H3,(H,18,20)(H,21,22)
InChIKeyUHNAWUPVALFOEF-UHFFFAOYSA-N
MW315.33 g/mol
LogP2.72
Rot. Bonds5

About 5-[[2-(3,4-dimethylphenoxy)acetyl]amino]-2-hydroxybenzoic acid

5-[[2-(3,4-dimethylphenoxy)acetyl]amino]-2-hydroxybenzoic acid (PubChem CID 2231577) has the molecular formula C17H17NO5 and a molecular weight of 315.33 g/mol. Its IUPAC name is 5-[[2-(3,4-dimethylphenoxy)acetyl]amino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[[2-(3,4-dimethylphenoxy)acetyl]amino]-2-hydroxybenzoic acid
PubChem CID2231577
Molecular FormulaC17H17NO5
Molecular Weight315.33 g/mol
Exact Mass315.11
IUPAC Name5-[[2-(3,4-dimethylphenoxy)acetyl]amino]-2-hydroxybenzoic acid
SMILESCc1ccc(OCC(=O)Nc2ccc(O)c(C(=O)O)c2)cc1C
InChIInChI=1S/C17H17NO5/c1-10-3-5-13(7-11(10)2)23-9-16(20)18-12-4-6-15(19)14(8-12)17(21)22/h3-8,19H,9H2,1-2H3,(H,18,20)(H,21,22)
InChIKeyUHNAWUPVALFOEF-UHFFFAOYSA-N
XLogP2.72
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-(3,4-dimethylphenoxy)acetyl]amino]-2-hydroxybenzoic acid?
The IUPAC name of 5-[[2-(3,4-dimethylphenoxy)acetyl]amino]-2-hydroxybenzoic acid (CID 2231577) is 5-[[2-(3,4-dimethylphenoxy)acetyl]amino]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[[2-(3,4-dimethylphenoxy)acetyl]amino]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[[2-(3,4-dimethylphenoxy)acetyl]amino]-2-hydroxybenzoic acid is Cc1ccc(OCC(=O)Nc2ccc(O)c(C(=O)O)c2)cc1C.
What is the InChIKey of 5-[[2-(3,4-dimethylphenoxy)acetyl]amino]-2-hydroxybenzoic acid?
The InChIKey is UHNAWUPVALFOEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5/c1-10-3-5-13(7-11(10)2)23-9-16(20)18-12-4-6-15(19)14(8-12)17(21)22/h3-8,19H,9H2,1-2H3,(H,18,20)(H,21,22).
What are the key properties of 5-[[2-(3,4-dimethylphenoxy)acetyl]amino]-2-hydroxybenzoic acid?
5-[[2-(3,4-dimethylphenoxy)acetyl]amino]-2-hydroxybenzoic acid has a molecular weight of 315.33 g/mol, XLogP of 2.72, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(3,4-dimethylphenoxy)acetyl]amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 2231577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).