[4-[4-[3-[3-buta-1,3-dien-2-yloxy-4-(2-methylprop-2-enoyloxy)phenyl]propanoyloxy]-3-fluorophenyl]phenyl] 2-methylpropanoate

C33H31FO7 — CID 126621373

About [4-[4-[3-[3-buta-1,3-dien-2-yloxy-4-(2-methylprop-2-enoyloxy)phenyl]propanoyloxy]-3-fluorophenyl]phenyl] 2-methylpropanoate

[4-[4-[3-[3-buta-1,3-dien-2-yloxy-4-(2-methylprop-2-enoyloxy)phenyl]propanoyloxy]-3-fluorophenyl]phenyl] 2-methylpropanoate (PubChem CID 126621373) has the molecular formula C33H31FO7 and a molecular weight of 558.60 g/mol. Its IUPAC name is [4-[4-[3-[3-buta-1,3-dien-2-yloxy-4-(2-methylprop-2-enoyloxy)phenyl]propanoyloxy]-3-fluorophenyl]phenyl] 2-methylpropanoate.

Molecular Properties

• Compound Name: [4-[4-[3-[3-buta-1,3-dien-2-yloxy-4-(2-methylprop-2-enoyloxy)phenyl]propanoyloxy]-3-fluorophenyl]phenyl] 2-methylpropanoate
• PubChem CID: 126621373
• Molecular Formula: C33H31FO7
• Molecular Weight: 558.60 g/mol
• Exact Mass: 558.21
• IUPAC Name: [4-[4-[3-[3-buta-1,3-dien-2-yloxy-4-(2-methylprop-2-enoyloxy)phenyl]propanoyloxy]-3-fluorophenyl]phenyl] 2-methylpropanoate
• SMILES: C=CC(=C)Oc1cc(CCC(=O)Oc2ccc(-c3ccc(OC(=O)C(C)C)cc3)cc2F)ccc1OC(=O)C(=C)C
• InChI: InChI=1S/C33H31FO7/c1-7-22(6)38-30-18-23(8-15-29(30)41-33(37)21(4)5)9-17-31(35)40-28-16-12-25(19-27(28)34)24-10-13-26(14-11-24)39-32(36)20(2)3/h7-8,10-16,18-20H,1,4,6,9,17H2,2-3,5H3
• InChIKey: BSBNKXXBIOHFNV-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 88.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.60
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[4-[3-[3-buta-1,3-dien-2-yloxy-4-(2-methylprop-2-enoyloxy)phenyl]propanoyloxy]-3-fluorophenyl]phenyl] 2-methylpropanoate?

The IUPAC name of [4-[4-[3-[3-buta-1,3-dien-2-yloxy-4-(2-methylprop-2-enoyloxy)phenyl]propanoyloxy]-3-fluorophenyl]phenyl] 2-methylpropanoate (CID 126621373) is [4-[4-[3-[3-buta-1,3-dien-2-yloxy-4-(2-methylprop-2-enoyloxy)phenyl]propanoyloxy]-3-fluorophenyl]phenyl] 2-methylpropanoate.

What is the SMILES notation for [4-[4-[3-[3-buta-1,3-dien-2-yloxy-4-(2-methylprop-2-enoyloxy)phenyl]propanoyloxy]-3-fluorophenyl]phenyl] 2-methylpropanoate?

The canonical SMILES for [4-[4-[3-[3-buta-1,3-dien-2-yloxy-4-(2-methylprop-2-enoyloxy)phenyl]propanoyloxy]-3-fluorophenyl]phenyl] 2-methylpropanoate is C=CC(=C)Oc1cc(CCC(=O)Oc2ccc(-c3ccc(OC(=O)C(C)C)cc3)cc2F)ccc1OC(=O)C(=C)C.

What is the InChIKey of [4-[4-[3-[3-buta-1,3-dien-2-yloxy-4-(2-methylprop-2-enoyloxy)phenyl]propanoyloxy]-3-fluorophenyl]phenyl] 2-methylpropanoate?

The InChIKey is BSBNKXXBIOHFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31FO7/c1-7-22(6)38-30-18-23(8-15-29(30)41-33(37)21(4)5)9-17-31(35)40-28-16-12-25(19-27(28)34)24-10-13-26(14-11-24)39-32(36)20(2)3/h7-8,10-16,18-20H,1,4,6,9,17H2,2-3,5H3.

What are the key properties of [4-[4-[3-[3-buta-1,3-dien-2-yloxy-4-(2-methylprop-2-enoyloxy)phenyl]propanoyloxy]-3-fluorophenyl]phenyl] 2-methylpropanoate?

[4-[4-[3-[3-buta-1,3-dien-2-yloxy-4-(2-methylprop-2-enoyloxy)phenyl]propanoyloxy]-3-fluorophenyl]phenyl] 2-methylpropanoate has a molecular weight of 558.60 g/mol, XLogP of 7.15, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[3-[3-buta-1,3-dien-2-yloxy-4-(2-methylprop-2-enoyloxy)phenyl]propanoyloxy]-3-fluorophenyl]phenyl] 2-methylpropanoate is sourced from PubChem (CID 126621373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).