Methyl 5-amino-2-(3-methoxycarbonylphenoxy)benzoate

C₁₆H₁₅NO₅ — CID 22731359

About Methyl 5-amino-2-(3-methoxycarbonylphenoxy)benzoate

Methyl 5-amino-2-(3-methoxycarbonylphenoxy)benzoate (PubChem CID 22731359) has the molecular formula C₁₆H₁₅NO₅ and a molecular weight of 301.30 g/mol. Its IUPAC name is methyl 5-amino-2-(3-methoxycarbonylphenoxy)benzoate.

Molecular Properties

• Compound Name: Methyl 5-amino-2-(3-methoxycarbonylphenoxy)benzoate
• PubChem CID: 22731359
• Molecular Formula: C₁₆H₁₅NO₅
• Molecular Weight: 301.30 g/mol
• Exact Mass: 301.10
• IUPAC Name: methyl 5-amino-2-(3-methoxycarbonylphenoxy)benzoate
• SMILES: COC(=O)c1cccc(Oc2ccc(N)cc2C(=O)OC)c1
• InChI: InChI=1S/C16H15NO5/c1-20-15(18)10-4-3-5-12(8-10)22-14-7-6-11(17)9-13(14)16(19)21-2/h3-9H,17H2,1-2H3
• InChIKey: ABYFUCPFBKCGKU-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 87.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	301.30
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Methyl 5-amino-2-(3-methoxycarbonylphenoxy)benzoate?

The IUPAC name of Methyl 5-amino-2-(3-methoxycarbonylphenoxy)benzoate (CID 22731359) is methyl 5-amino-2-(3-methoxycarbonylphenoxy)benzoate.

What is the SMILES notation for Methyl 5-amino-2-(3-methoxycarbonylphenoxy)benzoate?

The canonical SMILES for Methyl 5-amino-2-(3-methoxycarbonylphenoxy)benzoate is COC(=O)c1cccc(Oc2ccc(N)cc2C(=O)OC)c1.

What is the InChIKey of Methyl 5-amino-2-(3-methoxycarbonylphenoxy)benzoate?

The InChIKey is ABYFUCPFBKCGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO5/c1-20-15(18)10-4-3-5-12(8-10)22-14-7-6-11(17)9-13(14)16(19)21-2/h3-9H,17H2,1-2H3.

What are the key properties of Methyl 5-amino-2-(3-methoxycarbonylphenoxy)benzoate?

Methyl 5-amino-2-(3-methoxycarbonylphenoxy)benzoate has a molecular weight of 301.30 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 5-amino-2-(3-methoxycarbonylphenoxy)benzoate is sourced from PubChem (CID 22731359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 22731359 — identifiers, structure, computed properties (public domain)

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