2-[(E)-[3-[2,4-bis[(4-bromophenyl)methoxy]phenyl]phenyl]methylideneamino]oxyacetic acid

C29H23Br2NO5 — CID 11422226

About 2-[(E)-[3-[2,4-bis[(4-bromophenyl)methoxy]phenyl]phenyl]methylideneamino]oxyacetic acid

2-[(E)-[3-[2,4-bis[(4-bromophenyl)methoxy]phenyl]phenyl]methylideneamino]oxyacetic acid (PubChem CID 11422226) has the molecular formula C29H23Br2NO5 and a molecular weight of 625.31 g/mol. Its IUPAC name is 2-[(E)-[3-[2,4-bis[(4-bromophenyl)methoxy]phenyl]phenyl]methylideneamino]oxyacetic acid.

Molecular Properties

• Compound Name: 2-[(E)-[3-[2,4-bis[(4-bromophenyl)methoxy]phenyl]phenyl]methylideneamino]oxyacetic acid
• PubChem CID: 11422226
• Molecular Formula: C29H23Br2NO5
• Molecular Weight: 625.31 g/mol
• Exact Mass: 622.99
• IUPAC Name: 2-[(E)-[3-[2,4-bis[(4-bromophenyl)methoxy]phenyl]phenyl]methylideneamino]oxyacetic acid
• SMILES: O=C(O)CO/N=C/c1cccc(-c2ccc(OCc3ccc(Br)cc3)cc2OCc2ccc(Br)cc2)c1
• InChI: InChI=1S/C29H23Br2NO5/c30-24-8-4-20(5-9-24)17-35-26-12-13-27(28(15-26)36-18-21-6-10-25(31)11-7-21)23-3-1-2-22(14-23)16-32-37-19-29(33)34/h1-16H,17-19H2,(H,33,34)/b32-16+
• InChIKey: RLENDCGYFDPCLE-KPGMTVGESA-N
• XLogP: 7.47
• TPSA: 77.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.31
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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-[(E)-[3-[2,4-bis[(4-bromophenyl)methoxy]phenyl]phenyl]methylideneamino]oxyacetic acid?

The IUPAC name of 2-[(E)-[3-[2,4-bis[(4-bromophenyl)methoxy]phenyl]phenyl]methylideneamino]oxyacetic acid (CID 11422226) is 2-[(E)-[3-[2,4-bis[(4-bromophenyl)methoxy]phenyl]phenyl]methylideneamino]oxyacetic acid.

What is the SMILES notation for 2-[(E)-[3-[2,4-bis[(4-bromophenyl)methoxy]phenyl]phenyl]methylideneamino]oxyacetic acid?

The canonical SMILES for 2-[(E)-[3-[2,4-bis[(4-bromophenyl)methoxy]phenyl]phenyl]methylideneamino]oxyacetic acid is O=C(O)CO/N=C/c1cccc(-c2ccc(OCc3ccc(Br)cc3)cc2OCc2ccc(Br)cc2)c1.

What is the InChIKey of 2-[(E)-[3-[2,4-bis[(4-bromophenyl)methoxy]phenyl]phenyl]methylideneamino]oxyacetic acid?

The InChIKey is RLENDCGYFDPCLE-KPGMTVGESA-N. The full InChI is InChI=1S/C29H23Br2NO5/c30-24-8-4-20(5-9-24)17-35-26-12-13-27(28(15-26)36-18-21-6-10-25(31)11-7-21)23-3-1-2-22(14-23)16-32-37-19-29(33)34/h1-16H,17-19H2,(H,33,34)/b32-16+.

What are the key properties of 2-[(E)-[3-[2,4-bis[(4-bromophenyl)methoxy]phenyl]phenyl]methylideneamino]oxyacetic acid?

2-[(E)-[3-[2,4-bis[(4-bromophenyl)methoxy]phenyl]phenyl]methylideneamino]oxyacetic acid has a molecular weight of 625.31 g/mol, XLogP of 7.47, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-[3-[2,4-bis[(4-bromophenyl)methoxy]phenyl]phenyl]methylideneamino]oxyacetic acid is sourced from PubChem (CID 11422226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).