3-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]bicyclo[3.2.1]octane-3-carboxylic acid

C26H31NO5 — CID 171353944

About 3-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]bicyclo[3.2.1]octane-3-carboxylic acid

3-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]bicyclo[3.2.1]octane-3-carboxylic acid (PubChem CID 171353944) has the molecular formula C26H31NO5 and a molecular weight of 437.54 g/mol. Its IUPAC name is 3-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]bicyclo[3.2.1]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]bicyclo[3.2.1]octane-3-carboxylic acid
• PubChem CID: 171353944
• Molecular Formula: C26H31NO5
• Molecular Weight: 437.54 g/mol
• Exact Mass: 437.22
• IUPAC Name: 3-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]bicyclo[3.2.1]octane-3-carboxylic acid
• SMILES: COc1ccc(C(=O)NC2(C(=O)O)CC3CCC(C3)C2)cc1OCCc1cccc(C)c1
• InChI: InChI=1S/C26H31NO5/c1-17-4-3-5-18(12-17)10-11-32-23-14-21(8-9-22(23)31-2)24(28)27-26(25(29)30)15-19-6-7-20(13-19)16-26/h3-5,8-9,12,14,19-20H,6-7,10-11,13,15-16H2,1-2H3,(H,27,28)(H,29,30)
• InChIKey: UYOIPPUGPWFDRH-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 84.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.54
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]bicyclo[3.2.1]octane-3-carboxylic acid?

The IUPAC name of 3-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]bicyclo[3.2.1]octane-3-carboxylic acid (CID 171353944) is 3-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]bicyclo[3.2.1]octane-3-carboxylic acid.

What is the SMILES notation for 3-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]bicyclo[3.2.1]octane-3-carboxylic acid?

The canonical SMILES for 3-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]bicyclo[3.2.1]octane-3-carboxylic acid is COc1ccc(C(=O)NC2(C(=O)O)CC3CCC(C3)C2)cc1OCCc1cccc(C)c1.

What is the InChIKey of 3-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]bicyclo[3.2.1]octane-3-carboxylic acid?

The InChIKey is UYOIPPUGPWFDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO5/c1-17-4-3-5-18(12-17)10-11-32-23-14-21(8-9-22(23)31-2)24(28)27-26(25(29)30)15-19-6-7-20(13-19)16-26/h3-5,8-9,12,14,19-20H,6-7,10-11,13,15-16H2,1-2H3,(H,27,28)(H,29,30).

What are the key properties of 3-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]bicyclo[3.2.1]octane-3-carboxylic acid?

3-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]bicyclo[3.2.1]octane-3-carboxylic acid has a molecular weight of 437.54 g/mol, XLogP of 4.39, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]bicyclo[3.2.1]octane-3-carboxylic acid is sourced from PubChem (CID 171353944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).