2-[2-bromo-6-ethoxy-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]acetic acid

C26H21BrN2O5 — CID 126096804

About 2-[2-bromo-6-ethoxy-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]acetic acid

2-[2-bromo-6-ethoxy-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]acetic acid (PubChem CID 126096804) has the molecular formula C26H21BrN2O5 and a molecular weight of 521.37 g/mol. Its IUPAC name is 2-[2-bromo-6-ethoxy-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-bromo-6-ethoxy-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]acetic acid
• PubChem CID: 126096804
• Molecular Formula: C26H21BrN2O5
• Molecular Weight: 521.37 g/mol
• Exact Mass: 520.06
• IUPAC Name: 2-[2-bromo-6-ethoxy-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]acetic acid
• SMILES: CCOc1cc(/C=C2\C(=O)N(c3ccccc3)N=C2c2ccccc2)cc(Br)c1OCC(=O)O
• InChI: InChI=1S/C26H21BrN2O5/c1-2-33-22-15-17(14-21(27)25(22)34-16-23(30)31)13-20-24(18-9-5-3-6-10-18)28-29(26(20)32)19-11-7-4-8-12-19/h3-15H,2,16H2,1H3,(H,30,31)/b20-13-
• InChIKey: PMZGWSAXGZWCMM-MOSHPQCFSA-N
• XLogP: 5.15
• TPSA: 88.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.37
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-6-ethoxy-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]acetic acid?

The IUPAC name of 2-[2-bromo-6-ethoxy-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]acetic acid (CID 126096804) is 2-[2-bromo-6-ethoxy-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]acetic acid.

What is the SMILES notation for 2-[2-bromo-6-ethoxy-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]acetic acid?

The canonical SMILES for 2-[2-bromo-6-ethoxy-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]acetic acid is CCOc1cc(/C=C2\C(=O)N(c3ccccc3)N=C2c2ccccc2)cc(Br)c1OCC(=O)O.

What is the InChIKey of 2-[2-bromo-6-ethoxy-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]acetic acid?

The InChIKey is PMZGWSAXGZWCMM-MOSHPQCFSA-N. The full InChI is InChI=1S/C26H21BrN2O5/c1-2-33-22-15-17(14-21(27)25(22)34-16-23(30)31)13-20-24(18-9-5-3-6-10-18)28-29(26(20)32)19-11-7-4-8-12-19/h3-15H,2,16H2,1H3,(H,30,31)/b20-13-.

What are the key properties of 2-[2-bromo-6-ethoxy-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]acetic acid?

2-[2-bromo-6-ethoxy-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]acetic acid has a molecular weight of 521.37 g/mol, XLogP of 5.15, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-bromo-6-ethoxy-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]acetic acid is sourced from PubChem (CID 126096804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).