4-[(Z)-2-[2-(carboxymethylamino)ethyl]-4-[2-(5-phenylpentoxy)phenyl]but-3-enyl]benzoic acid

C32H37NO5 — CID 68709405

About 4-[(Z)-2-[2-(carboxymethylamino)ethyl]-4-[2-(5-phenylpentoxy)phenyl]but-3-enyl]benzoic acid

4-[(Z)-2-[2-(carboxymethylamino)ethyl]-4-[2-(5-phenylpentoxy)phenyl]but-3-enyl]benzoic acid (PubChem CID 68709405) has the molecular formula C32H37NO5 and a molecular weight of 515.65 g/mol. Its IUPAC name is 4-[(Z)-2-[2-(carboxymethylamino)ethyl]-4-[2-(5-phenylpentoxy)phenyl]but-3-enyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(Z)-2-[2-(carboxymethylamino)ethyl]-4-[2-(5-phenylpentoxy)phenyl]but-3-enyl]benzoic acid
• PubChem CID: 68709405
• Molecular Formula: C32H37NO5
• Molecular Weight: 515.65 g/mol
• Exact Mass: 515.27
• IUPAC Name: 4-[(Z)-2-[2-(carboxymethylamino)ethyl]-4-[2-(5-phenylpentoxy)phenyl]but-3-enyl]benzoic acid
• SMILES: O=C(O)CNCCC(/C=C\c1ccccc1OCCCCCc1ccccc1)Cc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C32H37NO5/c34-31(35)24-33-21-20-27(23-26-15-18-29(19-16-26)32(36)37)14-17-28-12-6-7-13-30(28)38-22-8-2-5-11-25-9-3-1-4-10-25/h1,3-4,6-7,9-10,12-19,27,33H,2,5,8,11,20-24H2,(H,34,35)(H,36,37)/b17-14-
• InChIKey: QJTXXAKMZWPEAW-VKAVYKQESA-N
• XLogP: 6.11
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 17
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.65
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-2-[2-(carboxymethylamino)ethyl]-4-[2-(5-phenylpentoxy)phenyl]but-3-enyl]benzoic acid?

The IUPAC name of 4-[(Z)-2-[2-(carboxymethylamino)ethyl]-4-[2-(5-phenylpentoxy)phenyl]but-3-enyl]benzoic acid (CID 68709405) is 4-[(Z)-2-[2-(carboxymethylamino)ethyl]-4-[2-(5-phenylpentoxy)phenyl]but-3-enyl]benzoic acid.

What is the SMILES notation for 4-[(Z)-2-[2-(carboxymethylamino)ethyl]-4-[2-(5-phenylpentoxy)phenyl]but-3-enyl]benzoic acid?

The canonical SMILES for 4-[(Z)-2-[2-(carboxymethylamino)ethyl]-4-[2-(5-phenylpentoxy)phenyl]but-3-enyl]benzoic acid is O=C(O)CNCCC(/C=C\c1ccccc1OCCCCCc1ccccc1)Cc1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[(Z)-2-[2-(carboxymethylamino)ethyl]-4-[2-(5-phenylpentoxy)phenyl]but-3-enyl]benzoic acid?

The InChIKey is QJTXXAKMZWPEAW-VKAVYKQESA-N. The full InChI is InChI=1S/C32H37NO5/c34-31(35)24-33-21-20-27(23-26-15-18-29(19-16-26)32(36)37)14-17-28-12-6-7-13-30(28)38-22-8-2-5-11-25-9-3-1-4-10-25/h1,3-4,6-7,9-10,12-19,27,33H,2,5,8,11,20-24H2,(H,34,35)(H,36,37)/b17-14-.

What are the key properties of 4-[(Z)-2-[2-(carboxymethylamino)ethyl]-4-[2-(5-phenylpentoxy)phenyl]but-3-enyl]benzoic acid?

4-[(Z)-2-[2-(carboxymethylamino)ethyl]-4-[2-(5-phenylpentoxy)phenyl]but-3-enyl]benzoic acid has a molecular weight of 515.65 g/mol, XLogP of 6.11, 17 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(Z)-2-[2-(carboxymethylamino)ethyl]-4-[2-(5-phenylpentoxy)phenyl]but-3-enyl]benzoic acid is sourced from PubChem (CID 68709405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).