6-[2-[[cyclopropyl-[4-(furan-2-yl)benzoyl]amino]methyl]phenoxy]hex-4-enoic acid

C27H27NO5 — CID 123579361

About 6-[2-[[cyclopropyl-[4-(furan-2-yl)benzoyl]amino]methyl]phenoxy]hex-4-enoic acid

6-[2-[[cyclopropyl-[4-(furan-2-yl)benzoyl]amino]methyl]phenoxy]hex-4-enoic acid (PubChem CID 123579361) has the molecular formula C27H27NO5 and a molecular weight of 445.52 g/mol. Its IUPAC name is 6-[2-[[cyclopropyl-[4-(furan-2-yl)benzoyl]amino]methyl]phenoxy]hex-4-enoic acid.

Molecular Properties

• Compound Name: 6-[2-[[cyclopropyl-[4-(furan-2-yl)benzoyl]amino]methyl]phenoxy]hex-4-enoic acid
• PubChem CID: 123579361
• Molecular Formula: C27H27NO5
• Molecular Weight: 445.52 g/mol
• Exact Mass: 445.19
• IUPAC Name: 6-[2-[[cyclopropyl-[4-(furan-2-yl)benzoyl]amino]methyl]phenoxy]hex-4-enoic acid
• SMILES: O=C(O)CCC=CCOc1ccccc1CN(C(=O)c1ccc(-c2ccco2)cc1)C1CC1
• InChI: InChI=1S/C27H27NO5/c29-26(30)10-2-1-5-17-32-25-8-4-3-7-22(25)19-28(23-15-16-23)27(31)21-13-11-20(12-14-21)24-9-6-18-33-24/h1,3-9,11-14,18,23H,2,10,15-17,19H2,(H,29,30)
• InChIKey: ODJYPEOLJNWWAW-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 79.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.52
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[cyclopropyl-[4-(furan-2-yl)benzoyl]amino]methyl]phenoxy]hex-4-enoic acid?

The IUPAC name of 6-[2-[[cyclopropyl-[4-(furan-2-yl)benzoyl]amino]methyl]phenoxy]hex-4-enoic acid (CID 123579361) is 6-[2-[[cyclopropyl-[4-(furan-2-yl)benzoyl]amino]methyl]phenoxy]hex-4-enoic acid.

What is the SMILES notation for 6-[2-[[cyclopropyl-[4-(furan-2-yl)benzoyl]amino]methyl]phenoxy]hex-4-enoic acid?

The canonical SMILES for 6-[2-[[cyclopropyl-[4-(furan-2-yl)benzoyl]amino]methyl]phenoxy]hex-4-enoic acid is O=C(O)CCC=CCOc1ccccc1CN(C(=O)c1ccc(-c2ccco2)cc1)C1CC1.

What is the InChIKey of 6-[2-[[cyclopropyl-[4-(furan-2-yl)benzoyl]amino]methyl]phenoxy]hex-4-enoic acid?

The InChIKey is ODJYPEOLJNWWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO5/c29-26(30)10-2-1-5-17-32-25-8-4-3-7-22(25)19-28(23-15-16-23)27(31)21-13-11-20(12-14-21)24-9-6-18-33-24/h1,3-9,11-14,18,23H,2,10,15-17,19H2,(H,29,30).

What are the key properties of 6-[2-[[cyclopropyl-[4-(furan-2-yl)benzoyl]amino]methyl]phenoxy]hex-4-enoic acid?

6-[2-[[cyclopropyl-[4-(furan-2-yl)benzoyl]amino]methyl]phenoxy]hex-4-enoic acid has a molecular weight of 445.52 g/mol, XLogP of 5.55, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[[cyclopropyl-[4-(furan-2-yl)benzoyl]amino]methyl]phenoxy]hex-4-enoic acid is sourced from PubChem (CID 123579361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).