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

C21H18Cl2F2O5 — CID 69302606

IUPACmethyl (E)-2-[2-[[3,5-dichloro-4-(3,3-difluoroprop-2-enoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1ccccc1COc1cc(Cl)c(OCC=C(F)F)c(Cl)c1
InChIInChI=1S/C21H18Cl2F2O5/c1-27-12-16(21(26)28-2)15-6-4-3-5-13(15)11-30-14-9-17(22)20(18(23)10-14)29-8-7-19(24)25/h3-7,9-10,12H,8,11H2,1-2H3/b16-12+
InChIKeyZWVMRNIQNWIDEB-FOWTUZBSSA-N
MW459.27 g/mol
LogP5.89
Rot. Bonds9

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

methyl (E)-2-[2-[[3,5-dichloro-4-(3,3-difluoroprop-2-enoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate (PubChem CID 69302606) has the molecular formula C21H18Cl2F2O5 and a molecular weight of 459.27 g/mol. Its IUPAC name is methyl (E)-2-[2-[[3,5-dichloro-4-(3,3-difluoroprop-2-enoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[2-[[3,5-dichloro-4-(3,3-difluoroprop-2-enoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
PubChem CID69302606
Molecular FormulaC21H18Cl2F2O5
Molecular Weight459.27 g/mol
Exact Mass458.05
IUPAC Namemethyl (E)-2-[2-[[3,5-dichloro-4-(3,3-difluoroprop-2-enoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1ccccc1COc1cc(Cl)c(OCC=C(F)F)c(Cl)c1
InChIInChI=1S/C21H18Cl2F2O5/c1-27-12-16(21(26)28-2)15-6-4-3-5-13(15)11-30-14-9-17(22)20(18(23)10-14)29-8-7-19(24)25/h3-7,9-10,12H,8,11H2,1-2H3/b16-12+
InChIKeyZWVMRNIQNWIDEB-FOWTUZBSSA-N
XLogP5.89
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.27
LogP ≤ 55.89
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 (E)-2-[2-[[3,5-dichloro-4-(3,3-difluoroprop-2-enoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate?
The IUPAC name of methyl (E)-2-[2-[[3,5-dichloro-4-(3,3-difluoroprop-2-enoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate (CID 69302606) is methyl (E)-2-[2-[[3,5-dichloro-4-(3,3-difluoroprop-2-enoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl (E)-2-[2-[[3,5-dichloro-4-(3,3-difluoroprop-2-enoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl (E)-2-[2-[[3,5-dichloro-4-(3,3-difluoroprop-2-enoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate is CO/C=C(/C(=O)OC)c1ccccc1COc1cc(Cl)c(OCC=C(F)F)c(Cl)c1.
What is the InChIKey of methyl (E)-2-[2-[[3,5-dichloro-4-(3,3-difluoroprop-2-enoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate?
The InChIKey is ZWVMRNIQNWIDEB-FOWTUZBSSA-N. The full InChI is InChI=1S/C21H18Cl2F2O5/c1-27-12-16(21(26)28-2)15-6-4-3-5-13(15)11-30-14-9-17(22)20(18(23)10-14)29-8-7-19(24)25/h3-7,9-10,12H,8,11H2,1-2H3/b16-12+.
What are the key properties of methyl (E)-2-[2-[[3,5-dichloro-4-(3,3-difluoroprop-2-enoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate?
methyl (E)-2-[2-[[3,5-dichloro-4-(3,3-difluoroprop-2-enoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate has a molecular weight of 459.27 g/mol, XLogP of 5.89, 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-(3,3-difluoroprop-2-enoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 69302606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).