2-[6-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid;hydrochloride

C29H34ClNO5 — CID 57326009

About 2-[6-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid;hydrochloride

2-[6-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid;hydrochloride (PubChem CID 57326009) has the molecular formula C29H34ClNO5 and a molecular weight of 512.05 g/mol. Its IUPAC name is 2-[6-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid;hydrochloride.

Molecular Properties

• Compound Name: 2-[6-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid;hydrochloride
• PubChem CID: 57326009
• Molecular Formula: C29H34ClNO5
• Molecular Weight: 512.05 g/mol
• Exact Mass: 511.21
• IUPAC Name: 2-[6-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid;hydrochloride
• SMILES: CCOCCOc1cc(C)c(-c2cccc(CNc3ccc4c(c3)OCC4CC(=O)O)c2)c(C)c1.Cl
• InChI: InChI=1S/C29H33NO5.ClH/c1-4-33-10-11-34-25-12-19(2)29(20(3)13-25)22-7-5-6-21(14-22)17-30-24-8-9-26-23(15-28(31)32)18-35-27(26)16-24;/h5-9,12-14,16,23,30H,4,10-11,15,17-18H2,1-3H3,(H,31,32);1H
• InChIKey: TZTIVEWRRCMOKN-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 77.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.05
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid;hydrochloride?

The IUPAC name of 2-[6-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid;hydrochloride (CID 57326009) is 2-[6-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid;hydrochloride.

What is the SMILES notation for 2-[6-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid;hydrochloride?

The canonical SMILES for 2-[6-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid;hydrochloride is CCOCCOc1cc(C)c(-c2cccc(CNc3ccc4c(c3)OCC4CC(=O)O)c2)c(C)c1.Cl.

What is the InChIKey of 2-[6-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid;hydrochloride?

The InChIKey is TZTIVEWRRCMOKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO5.ClH/c1-4-33-10-11-34-25-12-19(2)29(20(3)13-25)22-7-5-6-21(14-22)17-30-24-8-9-26-23(15-28(31)32)18-35-27(26)16-24;/h5-9,12-14,16,23,30H,4,10-11,15,17-18H2,1-3H3,(H,31,32);1H.

What are the key properties of 2-[6-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid;hydrochloride?

2-[6-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid;hydrochloride has a molecular weight of 512.05 g/mol, XLogP of 6.37, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid;hydrochloride is sourced from PubChem (CID 57326009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).