[2-[[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]methyl]-3-propanoyloxypropyl] 2-methylprop-2-enoate

C27H33FO6 — CID 171799756

About [2-[[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]methyl]-3-propanoyloxypropyl] 2-methylprop-2-enoate

[2-[[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]methyl]-3-propanoyloxypropyl] 2-methylprop-2-enoate (PubChem CID 171799756) has the molecular formula C27H33FO6 and a molecular weight of 472.55 g/mol. Its IUPAC name is [2-[[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]methyl]-3-propanoyloxypropyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [2-[[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]methyl]-3-propanoyloxypropyl] 2-methylprop-2-enoate
• PubChem CID: 171799756
• Molecular Formula: C27H33FO6
• Molecular Weight: 472.55 g/mol
• Exact Mass: 472.23
• IUPAC Name: [2-[[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]methyl]-3-propanoyloxypropyl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCC(COC(=O)CC)CC1=CC=C(C2=CC(F)=C(OC(=O)C(=C)C)CC2)CC1
• InChI: InChI=1S/C27H33FO6/c1-6-25(29)32-15-20(16-33-26(30)17(2)3)13-19-7-9-21(10-8-19)22-11-12-24(23(28)14-22)34-27(31)18(4)5/h7,9,14,20H,2,4,6,8,10-13,15-16H2,1,3,5H3
• InChIKey: UJQWNXAOJCNSKE-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.55
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]methyl]-3-propanoyloxypropyl] 2-methylprop-2-enoate?

The IUPAC name of [2-[[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]methyl]-3-propanoyloxypropyl] 2-methylprop-2-enoate (CID 171799756) is [2-[[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]methyl]-3-propanoyloxypropyl] 2-methylprop-2-enoate.

What is the SMILES notation for [2-[[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]methyl]-3-propanoyloxypropyl] 2-methylprop-2-enoate?

The canonical SMILES for [2-[[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]methyl]-3-propanoyloxypropyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(COC(=O)CC)CC1=CC=C(C2=CC(F)=C(OC(=O)C(=C)C)CC2)CC1.

What is the InChIKey of [2-[[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]methyl]-3-propanoyloxypropyl] 2-methylprop-2-enoate?

The InChIKey is UJQWNXAOJCNSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FO6/c1-6-25(29)32-15-20(16-33-26(30)17(2)3)13-19-7-9-21(10-8-19)22-11-12-24(23(28)14-22)34-27(31)18(4)5/h7,9,14,20H,2,4,6,8,10-13,15-16H2,1,3,5H3.

What are the key properties of [2-[[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]methyl]-3-propanoyloxypropyl] 2-methylprop-2-enoate?

[2-[[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]methyl]-3-propanoyloxypropyl] 2-methylprop-2-enoate has a molecular weight of 472.55 g/mol, XLogP of 5.73, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]methyl]-3-propanoyloxypropyl] 2-methylprop-2-enoate is sourced from PubChem (CID 171799756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).