methyl (E)-2-[2-[[3,5-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate

C21H16Cl2F6O5 — CID 87773723

About methyl (E)-2-[2-[[3,5-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate

methyl (E)-2-[2-[[3,5-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate (PubChem CID 87773723) has the molecular formula C21H16Cl2F6O5 and a molecular weight of 533.25 g/mol. Its IUPAC name is methyl (E)-2-[2-[[3,5-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-2-[2-[[3,5-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
• PubChem CID: 87773723
• Molecular Formula: C21H16Cl2F6O5
• Molecular Weight: 533.25 g/mol
• Exact Mass: 532.03
• IUPAC Name: methyl (E)-2-[2-[[3,5-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
• SMILES: CO/C=C(/C(=O)OC)c1ccccc1COc1cc(Cl)c(OC(F)(F)C(F)C(F)(F)F)c(Cl)c1
• InChI: InChI=1S/C21H16Cl2F6O5/c1-31-10-14(18(30)32-2)13-6-4-3-5-11(13)9-33-12-7-15(22)17(16(23)8-12)34-21(28,29)19(24)20(25,26)27/h3-8,10,19H,9H2,1-2H3/b14-10+
• InChIKey: ZRTJCFCDUBYYKP-GXDHUFHOSA-N
• XLogP: 6.60
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.25
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[2-[[3,5-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate?

The IUPAC name of methyl (E)-2-[2-[[3,5-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate (CID 87773723) is methyl (E)-2-[2-[[3,5-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate.

What is the SMILES notation for methyl (E)-2-[2-[[3,5-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate?

The canonical SMILES for methyl (E)-2-[2-[[3,5-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate is CO/C=C(/C(=O)OC)c1ccccc1COc1cc(Cl)c(OC(F)(F)C(F)C(F)(F)F)c(Cl)c1.

What is the InChIKey of methyl (E)-2-[2-[[3,5-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate?

The InChIKey is ZRTJCFCDUBYYKP-GXDHUFHOSA-N. The full InChI is InChI=1S/C21H16Cl2F6O5/c1-31-10-14(18(30)32-2)13-6-4-3-5-11(13)9-33-12-7-15(22)17(16(23)8-12)34-21(28,29)19(24)20(25,26)27/h3-8,10,19H,9H2,1-2H3/b14-10+.

What are the key properties of methyl (E)-2-[2-[[3,5-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate?

methyl (E)-2-[2-[[3,5-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate has a molecular weight of 533.25 g/mol, XLogP of 6.60, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-2-[2-[[3,5-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 87773723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).