6-[2-[[[4-(furan-2-yl)benzoyl]-(2-pyridin-2-ylethyl)amino]-hydroxymethyl]phenoxy]hexanoic acid

C31H32N2O6 — CID 145060725

About 6-[2-[[[4-(furan-2-yl)benzoyl]-(2-pyridin-2-ylethyl)amino]-hydroxymethyl]phenoxy]hexanoic acid

6-[2-[[[4-(furan-2-yl)benzoyl]-(2-pyridin-2-ylethyl)amino]-hydroxymethyl]phenoxy]hexanoic acid (PubChem CID 145060725) has the molecular formula C31H32N2O6 and a molecular weight of 528.61 g/mol. Its IUPAC name is 6-[2-[[[4-(furan-2-yl)benzoyl]-(2-pyridin-2-ylethyl)amino]-hydroxymethyl]phenoxy]hexanoic acid.

Molecular Properties

• Compound Name: 6-[2-[[[4-(furan-2-yl)benzoyl]-(2-pyridin-2-ylethyl)amino]-hydroxymethyl]phenoxy]hexanoic acid
• PubChem CID: 145060725
• Molecular Formula: C31H32N2O6
• Molecular Weight: 528.61 g/mol
• Exact Mass: 528.23
• IUPAC Name: 6-[2-[[[4-(furan-2-yl)benzoyl]-(2-pyridin-2-ylethyl)amino]-hydroxymethyl]phenoxy]hexanoic acid
• SMILES: O=C(O)CCCCCOc1ccccc1C(O)N(CCc1ccccn1)C(=O)c1ccc(-c2ccco2)cc1
• InChI: InChI=1S/C31H32N2O6/c34-29(35)13-2-1-7-21-39-28-11-4-3-10-26(28)31(37)33(20-18-25-9-5-6-19-32-25)30(36)24-16-14-23(15-17-24)27-12-8-22-38-27/h3-6,8-12,14-17,19,22,31,37H,1-2,7,13,18,20-21H2,(H,34,35)
• InChIKey: PGPMMKFGKYAHER-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 113.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.61
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[[4-(furan-2-yl)benzoyl]-(2-pyridin-2-ylethyl)amino]-hydroxymethyl]phenoxy]hexanoic acid?

The IUPAC name of 6-[2-[[[4-(furan-2-yl)benzoyl]-(2-pyridin-2-ylethyl)amino]-hydroxymethyl]phenoxy]hexanoic acid (CID 145060725) is 6-[2-[[[4-(furan-2-yl)benzoyl]-(2-pyridin-2-ylethyl)amino]-hydroxymethyl]phenoxy]hexanoic acid.

What is the SMILES notation for 6-[2-[[[4-(furan-2-yl)benzoyl]-(2-pyridin-2-ylethyl)amino]-hydroxymethyl]phenoxy]hexanoic acid?

The canonical SMILES for 6-[2-[[[4-(furan-2-yl)benzoyl]-(2-pyridin-2-ylethyl)amino]-hydroxymethyl]phenoxy]hexanoic acid is O=C(O)CCCCCOc1ccccc1C(O)N(CCc1ccccn1)C(=O)c1ccc(-c2ccco2)cc1.

What is the InChIKey of 6-[2-[[[4-(furan-2-yl)benzoyl]-(2-pyridin-2-ylethyl)amino]-hydroxymethyl]phenoxy]hexanoic acid?

The InChIKey is PGPMMKFGKYAHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O6/c34-29(35)13-2-1-7-21-39-28-11-4-3-10-26(28)31(37)33(20-18-25-9-5-6-19-32-25)30(36)24-16-14-23(15-17-24)27-12-8-22-38-27/h3-6,8-12,14-17,19,22,31,37H,1-2,7,13,18,20-21H2,(H,34,35).

What are the key properties of 6-[2-[[[4-(furan-2-yl)benzoyl]-(2-pyridin-2-ylethyl)amino]-hydroxymethyl]phenoxy]hexanoic acid?

6-[2-[[[4-(furan-2-yl)benzoyl]-(2-pyridin-2-ylethyl)amino]-hydroxymethyl]phenoxy]hexanoic acid has a molecular weight of 528.61 g/mol, XLogP of 5.74, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[[[4-(furan-2-yl)benzoyl]-(2-pyridin-2-ylethyl)amino]-hydroxymethyl]phenoxy]hexanoic acid is sourced from PubChem (CID 145060725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).