[2-[4-[3-ethyl-4-[4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexyl]phenyl]phenyl]-3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate

C40H51F3O6 — CID 138529422

About [2-[4-[3-ethyl-4-[4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexyl]phenyl]phenyl]-3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate

[2-[4-[3-ethyl-4-[4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexyl]phenyl]phenyl]-3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate (PubChem CID 138529422) has the molecular formula C40H51F3O6 and a molecular weight of 684.84 g/mol. Its IUPAC name is [2-[4-[3-ethyl-4-[4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexyl]phenyl]phenyl]-3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

• Compound Name: [2-[4-[3-ethyl-4-[4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexyl]phenyl]phenyl]-3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate
• PubChem CID: 138529422
• Molecular Formula: C40H51F3O6
• Molecular Weight: 684.84 g/mol
• Exact Mass: 684.36
• IUPAC Name: [2-[4-[3-ethyl-4-[4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexyl]phenyl]phenyl]-3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate
• SMILES: C=C(CO)C(=O)OCC(COC(=O)C(=C)CO)c1ccc(-c2ccc(C3CCC(C4CCC(CCC(F)(F)F)CC4)CC3)c(CC)c2)cc1
• InChI: InChI=1S/C40H51F3O6/c1-4-29-21-35(17-18-37(29)34-15-13-31(14-16-34)30-7-5-28(6-8-30)19-20-40(41,42)43)32-9-11-33(12-10-32)36(24-48-38(46)26(2)22-44)25-49-39(47)27(3)23-45/h9-12,17-18,21,28,30-31,34,36,44-45H,2-8,13-16,19-20,22-25H2,1H3
• InChIKey: DCUIJSYWBOHNPR-UHFFFAOYSA-N
• XLogP: 8.61
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.84
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[4-[3-ethyl-4-[4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexyl]phenyl]phenyl]-3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate?

The IUPAC name of [2-[4-[3-ethyl-4-[4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexyl]phenyl]phenyl]-3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate (CID 138529422) is [2-[4-[3-ethyl-4-[4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexyl]phenyl]phenyl]-3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate.

What is the SMILES notation for [2-[4-[3-ethyl-4-[4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexyl]phenyl]phenyl]-3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate?

The canonical SMILES for [2-[4-[3-ethyl-4-[4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexyl]phenyl]phenyl]-3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate is C=C(CO)C(=O)OCC(COC(=O)C(=C)CO)c1ccc(-c2ccc(C3CCC(C4CCC(CCC(F)(F)F)CC4)CC3)c(CC)c2)cc1.

What is the InChIKey of [2-[4-[3-ethyl-4-[4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexyl]phenyl]phenyl]-3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate?

The InChIKey is DCUIJSYWBOHNPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H51F3O6/c1-4-29-21-35(17-18-37(29)34-15-13-31(14-16-34)30-7-5-28(6-8-30)19-20-40(41,42)43)32-9-11-33(12-10-32)36(24-48-38(46)26(2)22-44)25-49-39(47)27(3)23-45/h9-12,17-18,21,28,30-31,34,36,44-45H,2-8,13-16,19-20,22-25H2,1H3.

What are the key properties of [2-[4-[3-ethyl-4-[4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexyl]phenyl]phenyl]-3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate?

[2-[4-[3-ethyl-4-[4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexyl]phenyl]phenyl]-3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 684.84 g/mol, XLogP of 8.61, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[3-ethyl-4-[4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexyl]phenyl]phenyl]-3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 138529422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).