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

C20H16Cl2F4O5 — CID 91583963

IUPACmethyl 2-[2-[[3,5-dichloro-4-(1,1,2,2-tetrafluoroethoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
SMILESCOC=C(C(=O)OC)c1ccccc1COc1cc(Cl)c(OC(F)(F)C(F)F)c(Cl)c1
InChIInChI=1S/C20H16Cl2F4O5/c1-28-10-14(18(27)29-2)13-6-4-3-5-11(13)9-30-12-7-15(21)17(16(22)8-12)31-20(25,26)19(23)24/h3-8,10,19H,9H2,1-2H3
InChIKeySOEFYIXKKIQKOD-UHFFFAOYSA-N
MW483.24 g/mol
LogP5.97
Rot. Bonds9

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

methyl 2-[2-[[3,5-dichloro-4-(1,1,2,2-tetrafluoroethoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate (PubChem CID 91583963) has the molecular formula C20H16Cl2F4O5 and a molecular weight of 483.24 g/mol. Its IUPAC name is methyl 2-[2-[[3,5-dichloro-4-(1,1,2,2-tetrafluoroethoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[2-[[3,5-dichloro-4-(1,1,2,2-tetrafluoroethoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
PubChem CID91583963
Molecular FormulaC20H16Cl2F4O5
Molecular Weight483.24 g/mol
Exact Mass482.03
IUPAC Namemethyl 2-[2-[[3,5-dichloro-4-(1,1,2,2-tetrafluoroethoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
SMILESCOC=C(C(=O)OC)c1ccccc1COc1cc(Cl)c(OC(F)(F)C(F)F)c(Cl)c1
InChIInChI=1S/C20H16Cl2F4O5/c1-28-10-14(18(27)29-2)13-6-4-3-5-11(13)9-30-12-7-15(21)17(16(22)8-12)31-20(25,26)19(23)24/h3-8,10,19H,9H2,1-2H3
InChIKeySOEFYIXKKIQKOD-UHFFFAOYSA-N
XLogP5.97
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.24
LogP ≤ 55.97
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[3,5-dichloro-4-(1,1,2,2-tetrafluoroethoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate?
The IUPAC name of methyl 2-[2-[[3,5-dichloro-4-(1,1,2,2-tetrafluoroethoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate (CID 91583963) is methyl 2-[2-[[3,5-dichloro-4-(1,1,2,2-tetrafluoroethoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl 2-[2-[[3,5-dichloro-4-(1,1,2,2-tetrafluoroethoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl 2-[2-[[3,5-dichloro-4-(1,1,2,2-tetrafluoroethoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate is COC=C(C(=O)OC)c1ccccc1COc1cc(Cl)c(OC(F)(F)C(F)F)c(Cl)c1.
What is the InChIKey of methyl 2-[2-[[3,5-dichloro-4-(1,1,2,2-tetrafluoroethoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate?
The InChIKey is SOEFYIXKKIQKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2F4O5/c1-28-10-14(18(27)29-2)13-6-4-3-5-11(13)9-30-12-7-15(21)17(16(22)8-12)31-20(25,26)19(23)24/h3-8,10,19H,9H2,1-2H3.
What are the key properties of methyl 2-[2-[[3,5-dichloro-4-(1,1,2,2-tetrafluoroethoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate?
methyl 2-[2-[[3,5-dichloro-4-(1,1,2,2-tetrafluoroethoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate has a molecular weight of 483.24 g/mol, XLogP of 5.97, 9 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-(1,1,2,2-tetrafluoroethoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 91583963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).