4-[2-[[4-[[4-(furan-2-yl)phenyl]methyl]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid;hydrochloride

C26H30ClNO4 — CID 69000548

About 4-[2-[[4-[[4-(furan-2-yl)phenyl]methyl]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid;hydrochloride

4-[2-[[4-[[4-(furan-2-yl)phenyl]methyl]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid;hydrochloride (PubChem CID 69000548) has the molecular formula C26H30ClNO4 and a molecular weight of 455.98 g/mol. Its IUPAC name is 4-[2-[[4-[[4-(furan-2-yl)phenyl]methyl]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid;hydrochloride.

Molecular Properties

• Compound Name: 4-[2-[[4-[[4-(furan-2-yl)phenyl]methyl]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid;hydrochloride
• PubChem CID: 69000548
• Molecular Formula: C26H30ClNO4
• Molecular Weight: 455.98 g/mol
• Exact Mass: 455.19
• IUPAC Name: 4-[2-[[4-[[4-(furan-2-yl)phenyl]methyl]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid;hydrochloride
• SMILES: Cl.O=C(O)CCCN1CCCC1COc1ccc(Cc2ccc(-c3ccco3)cc2)cc1
• InChI: InChI=1S/C26H29NO4.ClH/c28-26(29)6-2-16-27-15-1-4-23(27)19-31-24-13-9-21(10-14-24)18-20-7-11-22(12-8-20)25-5-3-17-30-25;/h3,5,7-14,17,23H,1-2,4,6,15-16,18-19H2,(H,28,29);1H
• InChIKey: SJWWFUIPYVLENQ-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 62.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.98
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-[[4-(furan-2-yl)phenyl]methyl]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid;hydrochloride?

The IUPAC name of 4-[2-[[4-[[4-(furan-2-yl)phenyl]methyl]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid;hydrochloride (CID 69000548) is 4-[2-[[4-[[4-(furan-2-yl)phenyl]methyl]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid;hydrochloride.

What is the SMILES notation for 4-[2-[[4-[[4-(furan-2-yl)phenyl]methyl]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid;hydrochloride?

The canonical SMILES for 4-[2-[[4-[[4-(furan-2-yl)phenyl]methyl]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid;hydrochloride is Cl.O=C(O)CCCN1CCCC1COc1ccc(Cc2ccc(-c3ccco3)cc2)cc1.

What is the InChIKey of 4-[2-[[4-[[4-(furan-2-yl)phenyl]methyl]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid;hydrochloride?

The InChIKey is SJWWFUIPYVLENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO4.ClH/c28-26(29)6-2-16-27-15-1-4-23(27)19-31-24-13-9-21(10-14-24)18-20-7-11-22(12-8-20)25-5-3-17-30-25;/h3,5,7-14,17,23H,1-2,4,6,15-16,18-19H2,(H,28,29);1H.

What are the key properties of 4-[2-[[4-[[4-(furan-2-yl)phenyl]methyl]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid;hydrochloride?

4-[2-[[4-[[4-(furan-2-yl)phenyl]methyl]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid;hydrochloride has a molecular weight of 455.98 g/mol, XLogP of 5.67, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[4-[[4-(furan-2-yl)phenyl]methyl]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid;hydrochloride is sourced from PubChem (CID 69000548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).