[2-[4-[4-[4-(4-butyl-2,6-difluorophenyl)-2,6-difluorophenyl]cyclohexyl]cyclohexyl]-3-methoxypropyl] 2-(hydroxymethyl)prop-2-enoate;2-(hydroxymethyl)prop-2-enal

C40H52F4O6 — CID 145411784

About [2-[4-[4-[4-(4-butyl-2,6-difluorophenyl)-2,6-difluorophenyl]cyclohexyl]cyclohexyl]-3-methoxypropyl] 2-(hydroxymethyl)prop-2-enoate;2-(hydroxymethyl)prop-2-enal

[2-[4-[4-[4-(4-butyl-2,6-difluorophenyl)-2,6-difluorophenyl]cyclohexyl]cyclohexyl]-3-methoxypropyl] 2-(hydroxymethyl)prop-2-enoate;2-(hydroxymethyl)prop-2-enal (PubChem CID 145411784) has the molecular formula C40H52F4O6 and a molecular weight of 704.84 g/mol. Its IUPAC name is [2-[4-[4-[4-(4-butyl-2,6-difluorophenyl)-2,6-difluorophenyl]cyclohexyl]cyclohexyl]-3-methoxypropyl] 2-(hydroxymethyl)prop-2-enoate;2-(hydroxymethyl)prop-2-enal.

Molecular Properties

• Compound Name: [2-[4-[4-[4-(4-butyl-2,6-difluorophenyl)-2,6-difluorophenyl]cyclohexyl]cyclohexyl]-3-methoxypropyl] 2-(hydroxymethyl)prop-2-enoate;2-(hydroxymethyl)prop-2-enal
• PubChem CID: 145411784
• Molecular Formula: C40H52F4O6
• Molecular Weight: 704.84 g/mol
• Exact Mass: 704.37
• IUPAC Name: [2-[4-[4-[4-(4-butyl-2,6-difluorophenyl)-2,6-difluorophenyl]cyclohexyl]cyclohexyl]-3-methoxypropyl] 2-(hydroxymethyl)prop-2-enoate;2-(hydroxymethyl)prop-2-enal
• SMILES: C=C(C=O)CO.C=C(CO)C(=O)OCC(COC)C1CCC(C2CCC(c3c(F)cc(-c4c(F)cc(CCCC)cc4F)cc3F)CC2)CC1
• InChI: InChI=1S/C36H46F4O4.C4H6O2/c1-4-5-6-23-15-30(37)35(31(38)16-23)28-17-32(39)34(33(40)18-28)27-13-11-25(12-14-27)24-7-9-26(10-8-24)29(20-43-3)21-44-36(42)22(2)19-41;1-4(2-5)3-6/h15-18,24-27,29,41H,2,4-14,19-21H2,1,3H3;2,6H,1,3H2
• InChIKey: WWGNWEMJCGOJOC-UHFFFAOYSA-N
• XLogP: 8.42
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.84
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[4-[4-[4-(4-butyl-2,6-difluorophenyl)-2,6-difluorophenyl]cyclohexyl]cyclohexyl]-3-methoxypropyl] 2-(hydroxymethyl)prop-2-enoate;2-(hydroxymethyl)prop-2-enal?

The IUPAC name of [2-[4-[4-[4-(4-butyl-2,6-difluorophenyl)-2,6-difluorophenyl]cyclohexyl]cyclohexyl]-3-methoxypropyl] 2-(hydroxymethyl)prop-2-enoate;2-(hydroxymethyl)prop-2-enal (CID 145411784) is [2-[4-[4-[4-(4-butyl-2,6-difluorophenyl)-2,6-difluorophenyl]cyclohexyl]cyclohexyl]-3-methoxypropyl] 2-(hydroxymethyl)prop-2-enoate;2-(hydroxymethyl)prop-2-enal.

What is the SMILES notation for [2-[4-[4-[4-(4-butyl-2,6-difluorophenyl)-2,6-difluorophenyl]cyclohexyl]cyclohexyl]-3-methoxypropyl] 2-(hydroxymethyl)prop-2-enoate;2-(hydroxymethyl)prop-2-enal?

The canonical SMILES for [2-[4-[4-[4-(4-butyl-2,6-difluorophenyl)-2,6-difluorophenyl]cyclohexyl]cyclohexyl]-3-methoxypropyl] 2-(hydroxymethyl)prop-2-enoate;2-(hydroxymethyl)prop-2-enal is C=C(C=O)CO.C=C(CO)C(=O)OCC(COC)C1CCC(C2CCC(c3c(F)cc(-c4c(F)cc(CCCC)cc4F)cc3F)CC2)CC1.

What is the InChIKey of [2-[4-[4-[4-(4-butyl-2,6-difluorophenyl)-2,6-difluorophenyl]cyclohexyl]cyclohexyl]-3-methoxypropyl] 2-(hydroxymethyl)prop-2-enoate;2-(hydroxymethyl)prop-2-enal?

The InChIKey is WWGNWEMJCGOJOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46F4O4.C4H6O2/c1-4-5-6-23-15-30(37)35(31(38)16-23)28-17-32(39)34(33(40)18-28)27-13-11-25(12-14-27)24-7-9-26(10-8-24)29(20-43-3)21-44-36(42)22(2)19-41;1-4(2-5)3-6/h15-18,24-27,29,41H,2,4-14,19-21H2,1,3H3;2,6H,1,3H2.

What are the key properties of [2-[4-[4-[4-(4-butyl-2,6-difluorophenyl)-2,6-difluorophenyl]cyclohexyl]cyclohexyl]-3-methoxypropyl] 2-(hydroxymethyl)prop-2-enoate;2-(hydroxymethyl)prop-2-enal?

[2-[4-[4-[4-(4-butyl-2,6-difluorophenyl)-2,6-difluorophenyl]cyclohexyl]cyclohexyl]-3-methoxypropyl] 2-(hydroxymethyl)prop-2-enoate;2-(hydroxymethyl)prop-2-enal has a molecular weight of 704.84 g/mol, XLogP of 8.42, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[4-[4-(4-butyl-2,6-difluorophenyl)-2,6-difluorophenyl]cyclohexyl]cyclohexyl]-3-methoxypropyl] 2-(hydroxymethyl)prop-2-enoate;2-(hydroxymethyl)prop-2-enal is sourced from PubChem (CID 145411784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).