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

C20H17Cl2F3O5 — CID 91363483

IUPACmethyl 2-[2-[[3,5-dichloro-4-(2,2,2-trifluoroethoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
SMILESCOC=C(C(=O)OC)c1ccccc1COc1cc(Cl)c(OCC(F)(F)F)c(Cl)c1
InChIInChI=1S/C20H17Cl2F3O5/c1-27-10-15(19(26)28-2)14-6-4-3-5-12(14)9-29-13-7-16(21)18(17(22)8-13)30-11-20(23,24)25/h3-8,10H,9,11H2,1-2H3
InChIKeyYGUBFRVABYXQMH-UHFFFAOYSA-N
MW465.25 g/mol
LogP5.67
Rot. Bonds8

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

methyl 2-[2-[[3,5-dichloro-4-(2,2,2-trifluoroethoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate (PubChem CID 91363483) has the molecular formula C20H17Cl2F3O5 and a molecular weight of 465.25 g/mol. Its IUPAC name is methyl 2-[2-[[3,5-dichloro-4-(2,2,2-trifluoroethoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[2-[[3,5-dichloro-4-(2,2,2-trifluoroethoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
PubChem CID91363483
Molecular FormulaC20H17Cl2F3O5
Molecular Weight465.25 g/mol
Exact Mass464.04
IUPAC Namemethyl 2-[2-[[3,5-dichloro-4-(2,2,2-trifluoroethoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
SMILESCOC=C(C(=O)OC)c1ccccc1COc1cc(Cl)c(OCC(F)(F)F)c(Cl)c1
InChIInChI=1S/C20H17Cl2F3O5/c1-27-10-15(19(26)28-2)14-6-4-3-5-12(14)9-29-13-7-16(21)18(17(22)8-13)30-11-20(23,24)25/h3-8,10H,9,11H2,1-2H3
InChIKeyYGUBFRVABYXQMH-UHFFFAOYSA-N
XLogP5.67
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.25
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[3,5-dichloro-4-(2,2,2-trifluoroethoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate?
The IUPAC name of methyl 2-[2-[[3,5-dichloro-4-(2,2,2-trifluoroethoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate (CID 91363483) is methyl 2-[2-[[3,5-dichloro-4-(2,2,2-trifluoroethoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl 2-[2-[[3,5-dichloro-4-(2,2,2-trifluoroethoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl 2-[2-[[3,5-dichloro-4-(2,2,2-trifluoroethoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate is COC=C(C(=O)OC)c1ccccc1COc1cc(Cl)c(OCC(F)(F)F)c(Cl)c1.
What is the InChIKey of methyl 2-[2-[[3,5-dichloro-4-(2,2,2-trifluoroethoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate?
The InChIKey is YGUBFRVABYXQMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2F3O5/c1-27-10-15(19(26)28-2)14-6-4-3-5-12(14)9-29-13-7-16(21)18(17(22)8-13)30-11-20(23,24)25/h3-8,10H,9,11H2,1-2H3.
What are the key properties of methyl 2-[2-[[3,5-dichloro-4-(2,2,2-trifluoroethoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate?
methyl 2-[2-[[3,5-dichloro-4-(2,2,2-trifluoroethoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate has a molecular weight of 465.25 g/mol, XLogP of 5.67, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[3,5-dichloro-4-(2,2,2-trifluoroethoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 91363483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).