2-[3-[2-[[1-(4-phenylphenyl)-2-piperidin-1-ylethenyl]amino]oxyethoxy]phenyl]acetic acid

C29H32N2O4 — CID 90808748

About 2-[3-[2-[[1-(4-phenylphenyl)-2-piperidin-1-ylethenyl]amino]oxyethoxy]phenyl]acetic acid

2-[3-[2-[[1-(4-phenylphenyl)-2-piperidin-1-ylethenyl]amino]oxyethoxy]phenyl]acetic acid (PubChem CID 90808748) has the molecular formula C29H32N2O4 and a molecular weight of 472.59 g/mol. Its IUPAC name is 2-[3-[2-[[1-(4-phenylphenyl)-2-piperidin-1-ylethenyl]amino]oxyethoxy]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[2-[[1-(4-phenylphenyl)-2-piperidin-1-ylethenyl]amino]oxyethoxy]phenyl]acetic acid
• PubChem CID: 90808748
• Molecular Formula: C29H32N2O4
• Molecular Weight: 472.59 g/mol
• Exact Mass: 472.24
• IUPAC Name: 2-[3-[2-[[1-(4-phenylphenyl)-2-piperidin-1-ylethenyl]amino]oxyethoxy]phenyl]acetic acid
• SMILES: O=C(O)Cc1cccc(OCCONC(=CN2CCCCC2)c2ccc(-c3ccccc3)cc2)c1
• InChI: InChI=1S/C29H32N2O4/c32-29(33)21-23-8-7-11-27(20-23)34-18-19-35-30-28(22-31-16-5-2-6-17-31)26-14-12-25(13-15-26)24-9-3-1-4-10-24/h1,3-4,7-15,20,22,30H,2,5-6,16-19,21H2,(H,32,33)
• InChIKey: QXWKXHFMEKZECY-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 71.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.59
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[1-(4-phenylphenyl)-2-piperidin-1-ylethenyl]amino]oxyethoxy]phenyl]acetic acid?

The IUPAC name of 2-[3-[2-[[1-(4-phenylphenyl)-2-piperidin-1-ylethenyl]amino]oxyethoxy]phenyl]acetic acid (CID 90808748) is 2-[3-[2-[[1-(4-phenylphenyl)-2-piperidin-1-ylethenyl]amino]oxyethoxy]phenyl]acetic acid.

What is the SMILES notation for 2-[3-[2-[[1-(4-phenylphenyl)-2-piperidin-1-ylethenyl]amino]oxyethoxy]phenyl]acetic acid?

The canonical SMILES for 2-[3-[2-[[1-(4-phenylphenyl)-2-piperidin-1-ylethenyl]amino]oxyethoxy]phenyl]acetic acid is O=C(O)Cc1cccc(OCCONC(=CN2CCCCC2)c2ccc(-c3ccccc3)cc2)c1.

What is the InChIKey of 2-[3-[2-[[1-(4-phenylphenyl)-2-piperidin-1-ylethenyl]amino]oxyethoxy]phenyl]acetic acid?

The InChIKey is QXWKXHFMEKZECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O4/c32-29(33)21-23-8-7-11-27(20-23)34-18-19-35-30-28(22-31-16-5-2-6-17-31)26-14-12-25(13-15-26)24-9-3-1-4-10-24/h1,3-4,7-15,20,22,30H,2,5-6,16-19,21H2,(H,32,33).

What are the key properties of 2-[3-[2-[[1-(4-phenylphenyl)-2-piperidin-1-ylethenyl]amino]oxyethoxy]phenyl]acetic acid?

2-[3-[2-[[1-(4-phenylphenyl)-2-piperidin-1-ylethenyl]amino]oxyethoxy]phenyl]acetic acid has a molecular weight of 472.59 g/mol, XLogP of 5.37, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[[1-(4-phenylphenyl)-2-piperidin-1-ylethenyl]amino]oxyethoxy]phenyl]acetic acid is sourced from PubChem (CID 90808748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).