2-[3-[2-[[2-cyclobutyl-1-(4-phenylphenyl)ethylidene]amino]oxyethoxy]phenyl]acetic acid

C28H29NO4 — CID 173169257

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

2-[3-[2-[[2-cyclobutyl-1-(4-phenylphenyl)ethylidene]amino]oxyethoxy]phenyl]acetic acid (PubChem CID 173169257) has the molecular formula C28H29NO4 and a molecular weight of 443.54 g/mol. Its IUPAC name is 2-[3-[2-[[2-cyclobutyl-1-(4-phenylphenyl)ethylidene]amino]oxyethoxy]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[2-[[2-cyclobutyl-1-(4-phenylphenyl)ethylidene]amino]oxyethoxy]phenyl]acetic acid
• PubChem CID: 173169257
• Molecular Formula: C28H29NO4
• Molecular Weight: 443.54 g/mol
• Exact Mass: 443.21
• IUPAC Name: 2-[3-[2-[[2-cyclobutyl-1-(4-phenylphenyl)ethylidene]amino]oxyethoxy]phenyl]acetic acid
• SMILES: O=C(O)Cc1cccc(OCCON=C(CC2CCC2)c2ccc(-c3ccccc3)cc2)c1
• InChI: InChI=1S/C28H29NO4/c30-28(31)20-22-8-5-11-26(18-22)32-16-17-33-29-27(19-21-6-4-7-21)25-14-12-24(13-15-25)23-9-2-1-3-10-23/h1-3,5,8-15,18,21H,4,6-7,16-17,19-20H2,(H,30,31)
• InChIKey: WJMFOMDBRMTCSB-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 68.12 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	443.54
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[3-[2-[[2-cyclobutyl-1-(4-phenylphenyl)ethylidene]amino]oxyethoxy]phenyl]acetic acid (CID 173169257) is 2-[3-[2-[[2-cyclobutyl-1-(4-phenylphenyl)ethylidene]amino]oxyethoxy]phenyl]acetic acid.

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

The canonical SMILES for 2-[3-[2-[[2-cyclobutyl-1-(4-phenylphenyl)ethylidene]amino]oxyethoxy]phenyl]acetic acid is O=C(O)Cc1cccc(OCCON=C(CC2CCC2)c2ccc(-c3ccccc3)cc2)c1.

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

The InChIKey is WJMFOMDBRMTCSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO4/c30-28(31)20-22-8-5-11-26(18-22)32-16-17-33-29-27(19-21-6-4-7-21)25-14-12-24(13-15-25)23-9-2-1-3-10-23/h1-3,5,8-15,18,21H,4,6-7,16-17,19-20H2,(H,30,31).

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

2-[3-[2-[[2-cyclobutyl-1-(4-phenylphenyl)ethylidene]amino]oxyethoxy]phenyl]acetic acid has a molecular weight of 443.54 g/mol, XLogP of 5.97, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[[2-cyclobutyl-1-(4-phenylphenyl)ethylidene]amino]oxyethoxy]phenyl]acetic acid is sourced from PubChem (CID 173169257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).