[2-[5-[[2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]phenyl]methoxy]-1-methylpyrazol-3-yl]phenyl] 4-fluorobenzoate

C29H25FN2O6 — CID 45258889

About [2-[5-[[2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]phenyl]methoxy]-1-methylpyrazol-3-yl]phenyl] 4-fluorobenzoate

[2-[5-[[2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]phenyl]methoxy]-1-methylpyrazol-3-yl]phenyl] 4-fluorobenzoate (PubChem CID 45258889) has the molecular formula C29H25FN2O6 and a molecular weight of 516.53 g/mol. Its IUPAC name is [2-[5-[[2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]phenyl]methoxy]-1-methylpyrazol-3-yl]phenyl] 4-fluorobenzoate.

Molecular Properties

• Compound Name: [2-[5-[[2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]phenyl]methoxy]-1-methylpyrazol-3-yl]phenyl] 4-fluorobenzoate
• PubChem CID: 45258889
• Molecular Formula: C29H25FN2O6
• Molecular Weight: 516.53 g/mol
• Exact Mass: 516.17
• IUPAC Name: [2-[5-[[2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]phenyl]methoxy]-1-methylpyrazol-3-yl]phenyl] 4-fluorobenzoate
• SMILES: CO/C=C(/C(=O)OC)c1ccccc1COc1cc(-c2ccccc2OC(=O)c2ccc(F)cc2)nn1C
• InChI: InChI=1S/C29H25FN2O6/c1-32-27(37-17-20-8-4-5-9-22(20)24(18-35-2)29(34)36-3)16-25(31-32)23-10-6-7-11-26(23)38-28(33)19-12-14-21(30)15-13-19/h4-16,18H,17H2,1-3H3/b24-18+
• InChIKey: BQBCQLNHNZUJJG-HKOYGPOVSA-N
• XLogP: 5.18
• TPSA: 88.88 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.53
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[5-[[2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]phenyl]methoxy]-1-methylpyrazol-3-yl]phenyl] 4-fluorobenzoate?

The IUPAC name of [2-[5-[[2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]phenyl]methoxy]-1-methylpyrazol-3-yl]phenyl] 4-fluorobenzoate (CID 45258889) is [2-[5-[[2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]phenyl]methoxy]-1-methylpyrazol-3-yl]phenyl] 4-fluorobenzoate.

What is the SMILES notation for [2-[5-[[2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]phenyl]methoxy]-1-methylpyrazol-3-yl]phenyl] 4-fluorobenzoate?

The canonical SMILES for [2-[5-[[2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]phenyl]methoxy]-1-methylpyrazol-3-yl]phenyl] 4-fluorobenzoate is CO/C=C(/C(=O)OC)c1ccccc1COc1cc(-c2ccccc2OC(=O)c2ccc(F)cc2)nn1C.

What is the InChIKey of [2-[5-[[2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]phenyl]methoxy]-1-methylpyrazol-3-yl]phenyl] 4-fluorobenzoate?

The InChIKey is BQBCQLNHNZUJJG-HKOYGPOVSA-N. The full InChI is InChI=1S/C29H25FN2O6/c1-32-27(37-17-20-8-4-5-9-22(20)24(18-35-2)29(34)36-3)16-25(31-32)23-10-6-7-11-26(23)38-28(33)19-12-14-21(30)15-13-19/h4-16,18H,17H2,1-3H3/b24-18+.

What are the key properties of [2-[5-[[2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]phenyl]methoxy]-1-methylpyrazol-3-yl]phenyl] 4-fluorobenzoate?

[2-[5-[[2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]phenyl]methoxy]-1-methylpyrazol-3-yl]phenyl] 4-fluorobenzoate has a molecular weight of 516.53 g/mol, XLogP of 5.18, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[5-[[2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]phenyl]methoxy]-1-methylpyrazol-3-yl]phenyl] 4-fluorobenzoate is sourced from PubChem (CID 45258889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).