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

C₁₇H₁₅NO₅ — CID 39164319

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

3-[[2-(4-formylphenoxy)acetyl]amino]-4-methylbenzoic acid (PubChem CID 39164319) has the molecular formula C₁₇H₁₅NO₅ and a molecular weight of 313.31 g/mol. Its IUPAC name is 3-[[2-(4-formylphenoxy)acetyl]amino]-4-methylbenzoic acid.

Molecular Properties

• Compound Name: 3-[[2-(4-formylphenoxy)acetyl]amino]-4-methylbenzoic acid
• PubChem CID: 39164319
• Molecular Formula: C₁₇H₁₅NO₅
• Molecular Weight: 313.31 g/mol
• Exact Mass: 313.10
• IUPAC Name: 3-[[2-(4-formylphenoxy)acetyl]amino]-4-methylbenzoic acid
• SMILES: Cc1ccc(C(=O)O)cc1NC(=O)COc1ccc(C=O)cc1
• InChI: InChI=1S/C17H15NO5/c1-11-2-5-13(17(21)22)8-15(11)18-16(20)10-23-14-6-3-12(9-19)4-7-14/h2-9H,10H2,1H3,(H,18,20)(H,21,22)
• InChIKey: FMUFMGDRUWZLDS-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 92.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	313.31
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-formylphenoxy)acetyl]amino]-4-methylbenzoic acid?

The IUPAC name of 3-[[2-(4-formylphenoxy)acetyl]amino]-4-methylbenzoic acid (CID 39164319) is 3-[[2-(4-formylphenoxy)acetyl]amino]-4-methylbenzoic acid.

What is the SMILES notation for 3-[[2-(4-formylphenoxy)acetyl]amino]-4-methylbenzoic acid?

The canonical SMILES for 3-[[2-(4-formylphenoxy)acetyl]amino]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1NC(=O)COc1ccc(C=O)cc1.

What is the InChIKey of 3-[[2-(4-formylphenoxy)acetyl]amino]-4-methylbenzoic acid?

The InChIKey is FMUFMGDRUWZLDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO5/c1-11-2-5-13(17(21)22)8-15(11)18-16(20)10-23-14-6-3-12(9-19)4-7-14/h2-9H,10H2,1H3,(H,18,20)(H,21,22).

What are the key properties of 3-[[2-(4-formylphenoxy)acetyl]amino]-4-methylbenzoic acid?

3-[[2-(4-formylphenoxy)acetyl]amino]-4-methylbenzoic acid has a molecular weight of 313.31 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(4-formylphenoxy)acetyl]amino]-4-methylbenzoic acid is sourced from PubChem (CID 39164319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 39164319 — identifiers, structure, computed properties (public domain)

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