2-[2-[[3,5-dichloro-4-(2,2,2-trifluoroethoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoic acid

C19H15Cl2F3O5 — CID 69303373

About 2-[2-[[3,5-dichloro-4-(2,2,2-trifluoroethoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoic acid

2-[2-[[3,5-dichloro-4-(2,2,2-trifluoroethoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoic acid (PubChem CID 69303373) has the molecular formula C19H15Cl2F3O5 and a molecular weight of 451.22 g/mol. Its IUPAC name is 2-[2-[[3,5-dichloro-4-(2,2,2-trifluoroethoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoic acid.

Molecular Properties

• Compound Name: 2-[2-[[3,5-dichloro-4-(2,2,2-trifluoroethoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoic acid
• PubChem CID: 69303373
• Molecular Formula: C19H15Cl2F3O5
• Molecular Weight: 451.22 g/mol
• Exact Mass: 450.02
• IUPAC Name: 2-[2-[[3,5-dichloro-4-(2,2,2-trifluoroethoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoic acid
• SMILES: COC=C(C(=O)O)c1ccccc1COc1cc(Cl)c(OCC(F)(F)F)c(Cl)c1
• InChI: InChI=1S/C19H15Cl2F3O5/c1-27-9-14(18(25)26)13-5-3-2-4-11(13)8-28-12-6-15(20)17(16(21)7-12)29-10-19(22,23)24/h2-7,9H,8,10H2,1H3,(H,25,26)
• InChIKey: HYLNMTCALTUYRQ-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.22
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 2-[2-[[3,5-dichloro-4-(2,2,2-trifluoroethoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoic acid?

The IUPAC name of 2-[2-[[3,5-dichloro-4-(2,2,2-trifluoroethoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoic acid (CID 69303373) is 2-[2-[[3,5-dichloro-4-(2,2,2-trifluoroethoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoic acid.

What is the SMILES notation for 2-[2-[[3,5-dichloro-4-(2,2,2-trifluoroethoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoic acid?

The canonical SMILES for 2-[2-[[3,5-dichloro-4-(2,2,2-trifluoroethoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoic acid is COC=C(C(=O)O)c1ccccc1COc1cc(Cl)c(OCC(F)(F)F)c(Cl)c1.

What is the InChIKey of 2-[2-[[3,5-dichloro-4-(2,2,2-trifluoroethoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoic acid?

The InChIKey is HYLNMTCALTUYRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2F3O5/c1-27-9-14(18(25)26)13-5-3-2-4-11(13)8-28-12-6-15(20)17(16(21)7-12)29-10-19(22,23)24/h2-7,9H,8,10H2,1H3,(H,25,26).

What are the key properties of 2-[2-[[3,5-dichloro-4-(2,2,2-trifluoroethoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoic acid?

2-[2-[[3,5-dichloro-4-(2,2,2-trifluoroethoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoic acid has a molecular weight of 451.22 g/mol, XLogP of 5.59, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[3,5-dichloro-4-(2,2,2-trifluoroethoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoic acid is sourced from PubChem (CID 69303373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).