3-[4-[2-[3-(4-fluorophenoxy)phenyl]-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid

C32H25FN2O3 — CID 66802507

About 3-[4-[2-[3-(4-fluorophenoxy)phenyl]-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid

3-[4-[2-[3-(4-fluorophenoxy)phenyl]-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 66802507) has the molecular formula C32H25FN2O3 and a molecular weight of 504.56 g/mol. Its IUPAC name is 3-[4-[2-[3-(4-fluorophenoxy)phenyl]-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[3-(4-fluorophenoxy)phenyl]-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
• PubChem CID: 66802507
• Molecular Formula: C32H25FN2O3
• Molecular Weight: 504.56 g/mol
• Exact Mass: 504.18
• IUPAC Name: 3-[4-[2-[3-(4-fluorophenoxy)phenyl]-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
• SMILES: CCC(=C(c1ccc(C=CC(=O)O)cc1)c1ccc2[nH]ncc2c1)c1cccc(Oc2ccc(F)cc2)c1
• InChI: InChI=1S/C32H25FN2O3/c1-2-29(23-4-3-5-28(19-23)38-27-14-12-26(33)13-15-27)32(24-11-16-30-25(18-24)20-34-35-30)22-9-6-21(7-10-22)8-17-31(36)37/h3-20H,2H2,1H3,(H,34,35)(H,36,37)
• InChIKey: ZAGAGASNFVEOKU-UHFFFAOYSA-N
• XLogP: 7.96
• TPSA: 75.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.56
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[3-(4-fluorophenoxy)phenyl]-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid?

The IUPAC name of 3-[4-[2-[3-(4-fluorophenoxy)phenyl]-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid (CID 66802507) is 3-[4-[2-[3-(4-fluorophenoxy)phenyl]-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid.

What is the SMILES notation for 3-[4-[2-[3-(4-fluorophenoxy)phenyl]-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid?

The canonical SMILES for 3-[4-[2-[3-(4-fluorophenoxy)phenyl]-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid is CCC(=C(c1ccc(C=CC(=O)O)cc1)c1ccc2[nH]ncc2c1)c1cccc(Oc2ccc(F)cc2)c1.

What is the InChIKey of 3-[4-[2-[3-(4-fluorophenoxy)phenyl]-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid?

The InChIKey is ZAGAGASNFVEOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25FN2O3/c1-2-29(23-4-3-5-28(19-23)38-27-14-12-26(33)13-15-27)32(24-11-16-30-25(18-24)20-34-35-30)22-9-6-21(7-10-22)8-17-31(36)37/h3-20H,2H2,1H3,(H,34,35)(H,36,37).

What are the key properties of 3-[4-[2-[3-(4-fluorophenoxy)phenyl]-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid?

3-[4-[2-[3-(4-fluorophenoxy)phenyl]-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid has a molecular weight of 504.56 g/mol, XLogP of 7.96, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[3-(4-fluorophenoxy)phenyl]-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 66802507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).