3-[4-[3-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate;[4-[4-[2-hydroxy-2-methyl-1-(2-methylprop-2-enoyloxy)propyl]phenyl]phenyl] 2-methylprop-2-enoate

C53H53FO9 — CID 172603718

About 3-[4-[3-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate;[4-[4-[2-hydroxy-2-methyl-1-(2-methylprop-2-enoyloxy)propyl]phenyl]phenyl] 2-methylprop-2-enoate

3-[4-[3-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate;[4-[4-[2-hydroxy-2-methyl-1-(2-methylprop-2-enoyloxy)propyl]phenyl]phenyl] 2-methylprop-2-enoate (PubChem CID 172603718) has the molecular formula C53H53FO9 and a molecular weight of 853.00 g/mol. Its IUPAC name is 3-[4-[3-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate;[4-[4-[2-hydroxy-2-methyl-1-(2-methylprop-2-enoyloxy)propyl]phenyl]phenyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 3-[4-[3-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate;[4-[4-[2-hydroxy-2-methyl-1-(2-methylprop-2-enoyloxy)propyl]phenyl]phenyl] 2-methylprop-2-enoate
• PubChem CID: 172603718
• Molecular Formula: C53H53FO9
• Molecular Weight: 853.00 g/mol
• Exact Mass: 852.37
• IUPAC Name: 3-[4-[3-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate;[4-[4-[2-hydroxy-2-methyl-1-(2-methylprop-2-enoyloxy)propyl]phenyl]phenyl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCCc1ccc(-c2ccc(-c3ccc(OC(=O)C(=C)C)cc3)c(F)c2)cc1.C=C(C)C(=O)Oc1ccc(-c2ccc(C(OC(=O)C(=C)C)C(C)(C)O)cc2)cc1
• InChI: InChI=1S/C29H27FO4.C24H26O5/c1-19(2)28(31)33-17-5-6-21-7-9-22(10-8-21)24-13-16-26(27(30)18-24)23-11-14-25(15-12-23)34-29(32)20(3)4;1-15(2)22(25)28-20-13-11-18(12-14-20)17-7-9-19(10-8-17)21(24(5,6)27)29-23(26)16(3)4/h7-16,18H,1,3,5-6,17H2,2,4H3;7-14,21,27H,1,3H2,2,4-6H3
• InChIKey: UVBPDJULXMSURK-UHFFFAOYSA-N
• XLogP: 11.46
• TPSA: 125.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.00
LogP ≤ 5	11.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[4-[3-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate;[4-[4-[2-hydroxy-2-methyl-1-(2-methylprop-2-enoyloxy)propyl]phenyl]phenyl] 2-methylprop-2-enoate?

The IUPAC name of 3-[4-[3-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate;[4-[4-[2-hydroxy-2-methyl-1-(2-methylprop-2-enoyloxy)propyl]phenyl]phenyl] 2-methylprop-2-enoate (CID 172603718) is 3-[4-[3-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate;[4-[4-[2-hydroxy-2-methyl-1-(2-methylprop-2-enoyloxy)propyl]phenyl]phenyl] 2-methylprop-2-enoate.

What is the SMILES notation for 3-[4-[3-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate;[4-[4-[2-hydroxy-2-methyl-1-(2-methylprop-2-enoyloxy)propyl]phenyl]phenyl] 2-methylprop-2-enoate?

The canonical SMILES for 3-[4-[3-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate;[4-[4-[2-hydroxy-2-methyl-1-(2-methylprop-2-enoyloxy)propyl]phenyl]phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCCCc1ccc(-c2ccc(-c3ccc(OC(=O)C(=C)C)cc3)c(F)c2)cc1.C=C(C)C(=O)Oc1ccc(-c2ccc(C(OC(=O)C(=C)C)C(C)(C)O)cc2)cc1.

What is the InChIKey of 3-[4-[3-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate;[4-[4-[2-hydroxy-2-methyl-1-(2-methylprop-2-enoyloxy)propyl]phenyl]phenyl] 2-methylprop-2-enoate?

The InChIKey is UVBPDJULXMSURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FO4.C24H26O5/c1-19(2)28(31)33-17-5-6-21-7-9-22(10-8-21)24-13-16-26(27(30)18-24)23-11-14-25(15-12-23)34-29(32)20(3)4;1-15(2)22(25)28-20-13-11-18(12-14-20)17-7-9-19(10-8-17)21(24(5,6)27)29-23(26)16(3)4/h7-16,18H,1,3,5-6,17H2,2,4H3;7-14,21,27H,1,3H2,2,4-6H3.

What are the key properties of 3-[4-[3-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate;[4-[4-[2-hydroxy-2-methyl-1-(2-methylprop-2-enoyloxy)propyl]phenyl]phenyl] 2-methylprop-2-enoate?

3-[4-[3-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate;[4-[4-[2-hydroxy-2-methyl-1-(2-methylprop-2-enoyloxy)propyl]phenyl]phenyl] 2-methylprop-2-enoate has a molecular weight of 853.00 g/mol, XLogP of 11.46, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate;[4-[4-[2-hydroxy-2-methyl-1-(2-methylprop-2-enoyloxy)propyl]phenyl]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 172603718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).