[3-(difluoromethyl)-4-[3-[3-fluoro-4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]phenyl] 3-[3-fluoro-4-(prop-2-enoyloxymethoxy)phenyl]propanoate

C33H28F4O10 — CID 21036055

About [3-(difluoromethyl)-4-[3-[3-fluoro-4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]phenyl] 3-[3-fluoro-4-(prop-2-enoyloxymethoxy)phenyl]propanoate

[3-(difluoromethyl)-4-[3-[3-fluoro-4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]phenyl] 3-[3-fluoro-4-(prop-2-enoyloxymethoxy)phenyl]propanoate (PubChem CID 21036055) has the molecular formula C33H28F4O10 and a molecular weight of 660.57 g/mol. Its IUPAC name is [3-(difluoromethyl)-4-[3-[3-fluoro-4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]phenyl] 3-[3-fluoro-4-(prop-2-enoyloxymethoxy)phenyl]propanoate.

Molecular Properties

• Compound Name: [3-(difluoromethyl)-4-[3-[3-fluoro-4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]phenyl] 3-[3-fluoro-4-(prop-2-enoyloxymethoxy)phenyl]propanoate
• PubChem CID: 21036055
• Molecular Formula: C33H28F4O10
• Molecular Weight: 660.57 g/mol
• Exact Mass: 660.16
• IUPAC Name: [3-(difluoromethyl)-4-[3-[3-fluoro-4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]phenyl] 3-[3-fluoro-4-(prop-2-enoyloxymethoxy)phenyl]propanoate
• SMILES: C=CC(=O)OCOc1ccc(CCC(=O)Oc2ccc(OC(=O)CCc3ccc(OCOC(=O)C=C)c(F)c3)c(C(F)F)c2)cc1F
• InChI: InChI=1S/C33H28F4O10/c1-3-29(38)44-18-42-27-10-5-20(15-24(27)34)7-13-31(40)46-22-9-12-26(23(17-22)33(36)37)47-32(41)14-8-21-6-11-28(25(35)16-21)43-19-45-30(39)4-2/h3-6,9-12,15-17,33H,1-2,7-8,13-14,18-19H2
• InChIKey: WCXZCOJNQPLMSS-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 123.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.57
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', '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 [3-(difluoromethyl)-4-[3-[3-fluoro-4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]phenyl] 3-[3-fluoro-4-(prop-2-enoyloxymethoxy)phenyl]propanoate?

The IUPAC name of [3-(difluoromethyl)-4-[3-[3-fluoro-4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]phenyl] 3-[3-fluoro-4-(prop-2-enoyloxymethoxy)phenyl]propanoate (CID 21036055) is [3-(difluoromethyl)-4-[3-[3-fluoro-4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]phenyl] 3-[3-fluoro-4-(prop-2-enoyloxymethoxy)phenyl]propanoate.

What is the SMILES notation for [3-(difluoromethyl)-4-[3-[3-fluoro-4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]phenyl] 3-[3-fluoro-4-(prop-2-enoyloxymethoxy)phenyl]propanoate?

The canonical SMILES for [3-(difluoromethyl)-4-[3-[3-fluoro-4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]phenyl] 3-[3-fluoro-4-(prop-2-enoyloxymethoxy)phenyl]propanoate is C=CC(=O)OCOc1ccc(CCC(=O)Oc2ccc(OC(=O)CCc3ccc(OCOC(=O)C=C)c(F)c3)c(C(F)F)c2)cc1F.

What is the InChIKey of [3-(difluoromethyl)-4-[3-[3-fluoro-4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]phenyl] 3-[3-fluoro-4-(prop-2-enoyloxymethoxy)phenyl]propanoate?

The InChIKey is WCXZCOJNQPLMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F4O10/c1-3-29(38)44-18-42-27-10-5-20(15-24(27)34)7-13-31(40)46-22-9-12-26(23(17-22)33(36)37)47-32(41)14-8-21-6-11-28(25(35)16-21)43-19-45-30(39)4-2/h3-6,9-12,15-17,33H,1-2,7-8,13-14,18-19H2.

What are the key properties of [3-(difluoromethyl)-4-[3-[3-fluoro-4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]phenyl] 3-[3-fluoro-4-(prop-2-enoyloxymethoxy)phenyl]propanoate?

[3-(difluoromethyl)-4-[3-[3-fluoro-4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]phenyl] 3-[3-fluoro-4-(prop-2-enoyloxymethoxy)phenyl]propanoate has a molecular weight of 660.57 g/mol, XLogP of 6.11, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(difluoromethyl)-4-[3-[3-fluoro-4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]phenyl] 3-[3-fluoro-4-(prop-2-enoyloxymethoxy)phenyl]propanoate is sourced from PubChem (CID 21036055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).