3-[4-[3-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]cyclohexyl]phenyl]propyl 2-methylprop-2-enoate

C29H33FO4 — CID 118458100

About 3-[4-[3-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]cyclohexyl]phenyl]propyl 2-methylprop-2-enoate

3-[4-[3-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]cyclohexyl]phenyl]propyl 2-methylprop-2-enoate (PubChem CID 118458100) has the molecular formula C29H33FO4 and a molecular weight of 464.58 g/mol. Its IUPAC name is 3-[4-[3-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]cyclohexyl]phenyl]propyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 3-[4-[3-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]cyclohexyl]phenyl]propyl 2-methylprop-2-enoate
• PubChem CID: 118458100
• Molecular Formula: C29H33FO4
• Molecular Weight: 464.58 g/mol
• Exact Mass: 464.24
• IUPAC Name: 3-[4-[3-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]cyclohexyl]phenyl]propyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCCc1ccc(C2CCC(c3ccc(OC(=O)C(=C)C)cc3)C(F)C2)cc1
• InChI: InChI=1S/C29H33FO4/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/h7-12,14-15,24,26-27H,1,3,5-6,13,16-18H2,2,4H3
• InChIKey: LMAVBHNBSBFOQF-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.58
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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]cyclohexyl]phenyl]propyl 2-methylprop-2-enoate?

The IUPAC name of 3-[4-[3-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]cyclohexyl]phenyl]propyl 2-methylprop-2-enoate (CID 118458100) is 3-[4-[3-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]cyclohexyl]phenyl]propyl 2-methylprop-2-enoate.

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

The canonical SMILES for 3-[4-[3-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]cyclohexyl]phenyl]propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCc1ccc(C2CCC(c3ccc(OC(=O)C(=C)C)cc3)C(F)C2)cc1.

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

The InChIKey is LMAVBHNBSBFOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FO4/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/h7-12,14-15,24,26-27H,1,3,5-6,13,16-18H2,2,4H3.

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

3-[4-[3-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]cyclohexyl]phenyl]propyl 2-methylprop-2-enoate has a molecular weight of 464.58 g/mol, XLogP of 6.61, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]cyclohexyl]phenyl]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 118458100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).