[4-[2,6-difluoro-4-[4-[2-fluoro-4-(4-pentylphenyl)phenyl]cyclohexyl]phenyl]-7-hydroxyheptyl] 2-methylprop-2-enoate;2-(hydroxymethyl)prop-2-enal

C44H55F3O5 — CID 145411831

About [4-[2,6-difluoro-4-[4-[2-fluoro-4-(4-pentylphenyl)phenyl]cyclohexyl]phenyl]-7-hydroxyheptyl] 2-methylprop-2-enoate;2-(hydroxymethyl)prop-2-enal

[4-[2,6-difluoro-4-[4-[2-fluoro-4-(4-pentylphenyl)phenyl]cyclohexyl]phenyl]-7-hydroxyheptyl] 2-methylprop-2-enoate;2-(hydroxymethyl)prop-2-enal (PubChem CID 145411831) has the molecular formula C44H55F3O5 and a molecular weight of 720.91 g/mol. Its IUPAC name is [4-[2,6-difluoro-4-[4-[2-fluoro-4-(4-pentylphenyl)phenyl]cyclohexyl]phenyl]-7-hydroxyheptyl] 2-methylprop-2-enoate;2-(hydroxymethyl)prop-2-enal.

Molecular Properties

• Compound Name: [4-[2,6-difluoro-4-[4-[2-fluoro-4-(4-pentylphenyl)phenyl]cyclohexyl]phenyl]-7-hydroxyheptyl] 2-methylprop-2-enoate;2-(hydroxymethyl)prop-2-enal
• PubChem CID: 145411831
• Molecular Formula: C44H55F3O5
• Molecular Weight: 720.91 g/mol
• Exact Mass: 720.40
• IUPAC Name: [4-[2,6-difluoro-4-[4-[2-fluoro-4-(4-pentylphenyl)phenyl]cyclohexyl]phenyl]-7-hydroxyheptyl] 2-methylprop-2-enoate;2-(hydroxymethyl)prop-2-enal
• SMILES: C=C(C)C(=O)OCCCC(CCCO)c1c(F)cc(C2CCC(c3ccc(-c4ccc(CCCCC)cc4)cc3F)CC2)cc1F.C=C(C=O)CO
• InChI: InChI=1S/C40H49F3O3.C4H6O2/c1-4-5-6-9-28-12-14-29(15-13-28)33-20-21-35(36(41)24-33)31-18-16-30(17-19-31)34-25-37(42)39(38(43)26-34)32(10-7-22-44)11-8-23-46-40(45)27(2)3;1-4(2-5)3-6/h12-15,20-21,24-26,30-32,44H,2,4-11,16-19,22-23H2,1,3H3;2,6H,1,3H2
• InChIKey: ZUNSILXRXPBEIO-UHFFFAOYSA-N
• XLogP: 10.43
• TPSA: 83.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.91
LogP ≤ 5	10.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[2,6-difluoro-4-[4-[2-fluoro-4-(4-pentylphenyl)phenyl]cyclohexyl]phenyl]-7-hydroxyheptyl] 2-methylprop-2-enoate;2-(hydroxymethyl)prop-2-enal?

The IUPAC name of [4-[2,6-difluoro-4-[4-[2-fluoro-4-(4-pentylphenyl)phenyl]cyclohexyl]phenyl]-7-hydroxyheptyl] 2-methylprop-2-enoate;2-(hydroxymethyl)prop-2-enal (CID 145411831) is [4-[2,6-difluoro-4-[4-[2-fluoro-4-(4-pentylphenyl)phenyl]cyclohexyl]phenyl]-7-hydroxyheptyl] 2-methylprop-2-enoate;2-(hydroxymethyl)prop-2-enal.

What is the SMILES notation for [4-[2,6-difluoro-4-[4-[2-fluoro-4-(4-pentylphenyl)phenyl]cyclohexyl]phenyl]-7-hydroxyheptyl] 2-methylprop-2-enoate;2-(hydroxymethyl)prop-2-enal?

The canonical SMILES for [4-[2,6-difluoro-4-[4-[2-fluoro-4-(4-pentylphenyl)phenyl]cyclohexyl]phenyl]-7-hydroxyheptyl] 2-methylprop-2-enoate;2-(hydroxymethyl)prop-2-enal is C=C(C)C(=O)OCCCC(CCCO)c1c(F)cc(C2CCC(c3ccc(-c4ccc(CCCCC)cc4)cc3F)CC2)cc1F.C=C(C=O)CO.

What is the InChIKey of [4-[2,6-difluoro-4-[4-[2-fluoro-4-(4-pentylphenyl)phenyl]cyclohexyl]phenyl]-7-hydroxyheptyl] 2-methylprop-2-enoate;2-(hydroxymethyl)prop-2-enal?

The InChIKey is ZUNSILXRXPBEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H49F3O3.C4H6O2/c1-4-5-6-9-28-12-14-29(15-13-28)33-20-21-35(36(41)24-33)31-18-16-30(17-19-31)34-25-37(42)39(38(43)26-34)32(10-7-22-44)11-8-23-46-40(45)27(2)3;1-4(2-5)3-6/h12-15,20-21,24-26,30-32,44H,2,4-11,16-19,22-23H2,1,3H3;2,6H,1,3H2.

What are the key properties of [4-[2,6-difluoro-4-[4-[2-fluoro-4-(4-pentylphenyl)phenyl]cyclohexyl]phenyl]-7-hydroxyheptyl] 2-methylprop-2-enoate;2-(hydroxymethyl)prop-2-enal?

[4-[2,6-difluoro-4-[4-[2-fluoro-4-(4-pentylphenyl)phenyl]cyclohexyl]phenyl]-7-hydroxyheptyl] 2-methylprop-2-enoate;2-(hydroxymethyl)prop-2-enal has a molecular weight of 720.91 g/mol, XLogP of 10.43, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2,6-difluoro-4-[4-[2-fluoro-4-(4-pentylphenyl)phenyl]cyclohexyl]phenyl]-7-hydroxyheptyl] 2-methylprop-2-enoate;2-(hydroxymethyl)prop-2-enal is sourced from PubChem (CID 145411831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).