[4-[(E)-2-[5-(2,2-difluoroethenoxy)-4-(4-methoxyphenyl)-2-(2-methylprop-2-enoyloxy)phenyl]ethenyl]phenyl] 2-methylprop-2-enoate

C31H26F2O6 — CID 144737094

About [4-[(E)-2-[5-(2,2-difluoroethenoxy)-4-(4-methoxyphenyl)-2-(2-methylprop-2-enoyloxy)phenyl]ethenyl]phenyl] 2-methylprop-2-enoate

[4-[(E)-2-[5-(2,2-difluoroethenoxy)-4-(4-methoxyphenyl)-2-(2-methylprop-2-enoyloxy)phenyl]ethenyl]phenyl] 2-methylprop-2-enoate (PubChem CID 144737094) has the molecular formula C31H26F2O6 and a molecular weight of 532.54 g/mol. Its IUPAC name is [4-[(E)-2-[5-(2,2-difluoroethenoxy)-4-(4-methoxyphenyl)-2-(2-methylprop-2-enoyloxy)phenyl]ethenyl]phenyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [4-[(E)-2-[5-(2,2-difluoroethenoxy)-4-(4-methoxyphenyl)-2-(2-methylprop-2-enoyloxy)phenyl]ethenyl]phenyl] 2-methylprop-2-enoate
• PubChem CID: 144737094
• Molecular Formula: C31H26F2O6
• Molecular Weight: 532.54 g/mol
• Exact Mass: 532.17
• IUPAC Name: [4-[(E)-2-[5-(2,2-difluoroethenoxy)-4-(4-methoxyphenyl)-2-(2-methylprop-2-enoyloxy)phenyl]ethenyl]phenyl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)Oc1ccc(/C=C/c2cc(OC=C(F)F)c(-c3ccc(OC)cc3)cc2OC(=O)C(=C)C)cc1
• InChI: InChI=1S/C31H26F2O6/c1-19(2)30(34)38-25-12-7-21(8-13-25)6-9-23-16-28(37-18-29(32)33)26(17-27(23)39-31(35)20(3)4)22-10-14-24(36-5)15-11-22/h6-18H,1,3H2,2,4-5H3/b9-6+
• InChIKey: YCLIHAOPBZEJBG-RMKNXTFCSA-N
• XLogP: 7.61
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.54
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-[5-(2,2-difluoroethenoxy)-4-(4-methoxyphenyl)-2-(2-methylprop-2-enoyloxy)phenyl]ethenyl]phenyl] 2-methylprop-2-enoate?

The IUPAC name of [4-[(E)-2-[5-(2,2-difluoroethenoxy)-4-(4-methoxyphenyl)-2-(2-methylprop-2-enoyloxy)phenyl]ethenyl]phenyl] 2-methylprop-2-enoate (CID 144737094) is [4-[(E)-2-[5-(2,2-difluoroethenoxy)-4-(4-methoxyphenyl)-2-(2-methylprop-2-enoyloxy)phenyl]ethenyl]phenyl] 2-methylprop-2-enoate.

What is the SMILES notation for [4-[(E)-2-[5-(2,2-difluoroethenoxy)-4-(4-methoxyphenyl)-2-(2-methylprop-2-enoyloxy)phenyl]ethenyl]phenyl] 2-methylprop-2-enoate?

The canonical SMILES for [4-[(E)-2-[5-(2,2-difluoroethenoxy)-4-(4-methoxyphenyl)-2-(2-methylprop-2-enoyloxy)phenyl]ethenyl]phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(/C=C/c2cc(OC=C(F)F)c(-c3ccc(OC)cc3)cc2OC(=O)C(=C)C)cc1.

What is the InChIKey of [4-[(E)-2-[5-(2,2-difluoroethenoxy)-4-(4-methoxyphenyl)-2-(2-methylprop-2-enoyloxy)phenyl]ethenyl]phenyl] 2-methylprop-2-enoate?

The InChIKey is YCLIHAOPBZEJBG-RMKNXTFCSA-N. The full InChI is InChI=1S/C31H26F2O6/c1-19(2)30(34)38-25-12-7-21(8-13-25)6-9-23-16-28(37-18-29(32)33)26(17-27(23)39-31(35)20(3)4)22-10-14-24(36-5)15-11-22/h6-18H,1,3H2,2,4-5H3/b9-6+.

What are the key properties of [4-[(E)-2-[5-(2,2-difluoroethenoxy)-4-(4-methoxyphenyl)-2-(2-methylprop-2-enoyloxy)phenyl]ethenyl]phenyl] 2-methylprop-2-enoate?

[4-[(E)-2-[5-(2,2-difluoroethenoxy)-4-(4-methoxyphenyl)-2-(2-methylprop-2-enoyloxy)phenyl]ethenyl]phenyl] 2-methylprop-2-enoate has a molecular weight of 532.54 g/mol, XLogP of 7.61, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(E)-2-[5-(2,2-difluoroethenoxy)-4-(4-methoxyphenyl)-2-(2-methylprop-2-enoyloxy)phenyl]ethenyl]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 144737094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).