2-[4-[3-fluoro-5-methyl-4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]-2-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate

C29H33FO8 — CID 122549581

About 2-[4-[3-fluoro-5-methyl-4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]-2-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate

2-[4-[3-fluoro-5-methyl-4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]-2-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate (PubChem CID 122549581) has the molecular formula C29H33FO8 and a molecular weight of 528.57 g/mol. Its IUPAC name is 2-[4-[3-fluoro-5-methyl-4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]-2-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 2-[4-[3-fluoro-5-methyl-4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]-2-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate
• PubChem CID: 122549581
• Molecular Formula: C29H33FO8
• Molecular Weight: 528.57 g/mol
• Exact Mass: 528.22
• IUPAC Name: 2-[4-[3-fluoro-5-methyl-4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]-2-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCOc1ccc(C2=CC(F)=C(OC(=O)C(=C)C)C(C)C2)cc1OCCOC(=O)C(=C)C
• InChI: InChI=1S/C29H33FO8/c1-17(2)27(31)36-12-10-34-24-9-8-21(16-25(24)35-11-13-37-28(32)18(3)4)22-14-20(7)26(23(30)15-22)38-29(33)19(5)6/h8-9,15-16,20H,1,3,5,10-14H2,2,4,6-7H3
• InChIKey: IKZCKGKGOFGNPL-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 97.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.57
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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 2-[4-[3-fluoro-5-methyl-4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]-2-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate?

The IUPAC name of 2-[4-[3-fluoro-5-methyl-4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]-2-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate (CID 122549581) is 2-[4-[3-fluoro-5-methyl-4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]-2-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate.

What is the SMILES notation for 2-[4-[3-fluoro-5-methyl-4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]-2-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate?

The canonical SMILES for 2-[4-[3-fluoro-5-methyl-4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]-2-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOc1ccc(C2=CC(F)=C(OC(=O)C(=C)C)C(C)C2)cc1OCCOC(=O)C(=C)C.

What is the InChIKey of 2-[4-[3-fluoro-5-methyl-4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]-2-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate?

The InChIKey is IKZCKGKGOFGNPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FO8/c1-17(2)27(31)36-12-10-34-24-9-8-21(16-25(24)35-11-13-37-28(32)18(3)4)22-14-20(7)26(23(30)15-22)38-29(33)19(5)6/h8-9,15-16,20H,1,3,5,10-14H2,2,4,6-7H3.

What are the key properties of 2-[4-[3-fluoro-5-methyl-4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]-2-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate?

2-[4-[3-fluoro-5-methyl-4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]-2-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate has a molecular weight of 528.57 g/mol, XLogP of 5.41, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-fluoro-5-methyl-4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]-2-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 122549581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).