methyl (Z)-4-(4-bromo-2,6-difluorophenoxy)pent-2-enoate

C12H11BrF2O3 — CID 175054974

IUPACmethyl (Z)-4-(4-bromo-2,6-difluorophenoxy)pent-2-enoate
SMILESCOC(=O)/C=C\C(C)Oc1c(F)cc(Br)cc1F
InChIInChI=1S/C12H11BrF2O3/c1-7(3-4-11(16)17-2)18-12-9(14)5-8(13)6-10(12)15/h3-7H,1-2H3/b4-3-
InChIKeyWZRCJSPRTLEBEW-ARJAWSKDSA-N
MW321.12 g/mol
LogP3.22
Rot. Bonds4

About methyl (Z)-4-(4-bromo-2,6-difluorophenoxy)pent-2-enoate

methyl (Z)-4-(4-bromo-2,6-difluorophenoxy)pent-2-enoate (PubChem CID 175054974) has the molecular formula C12H11BrF2O3 and a molecular weight of 321.12 g/mol. Its IUPAC name is methyl (Z)-4-(4-bromo-2,6-difluorophenoxy)pent-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-(4-bromo-2,6-difluorophenoxy)pent-2-enoate
PubChem CID175054974
Molecular FormulaC12H11BrF2O3
Molecular Weight321.12 g/mol
Exact Mass319.99
IUPAC Namemethyl (Z)-4-(4-bromo-2,6-difluorophenoxy)pent-2-enoate
SMILESCOC(=O)/C=C\C(C)Oc1c(F)cc(Br)cc1F
InChIInChI=1S/C12H11BrF2O3/c1-7(3-4-11(16)17-2)18-12-9(14)5-8(13)6-10(12)15/h3-7H,1-2H3/b4-3-
InChIKeyWZRCJSPRTLEBEW-ARJAWSKDSA-N
XLogP3.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.12
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-(4-bromo-2,6-difluorophenoxy)pent-2-enoate?
The IUPAC name of methyl (Z)-4-(4-bromo-2,6-difluorophenoxy)pent-2-enoate (CID 175054974) is methyl (Z)-4-(4-bromo-2,6-difluorophenoxy)pent-2-enoate.
What is the SMILES notation for methyl (Z)-4-(4-bromo-2,6-difluorophenoxy)pent-2-enoate?
The canonical SMILES for methyl (Z)-4-(4-bromo-2,6-difluorophenoxy)pent-2-enoate is COC(=O)/C=C\C(C)Oc1c(F)cc(Br)cc1F.
What is the InChIKey of methyl (Z)-4-(4-bromo-2,6-difluorophenoxy)pent-2-enoate?
The InChIKey is WZRCJSPRTLEBEW-ARJAWSKDSA-N. The full InChI is InChI=1S/C12H11BrF2O3/c1-7(3-4-11(16)17-2)18-12-9(14)5-8(13)6-10(12)15/h3-7H,1-2H3/b4-3-.
What are the key properties of methyl (Z)-4-(4-bromo-2,6-difluorophenoxy)pent-2-enoate?
methyl (Z)-4-(4-bromo-2,6-difluorophenoxy)pent-2-enoate has a molecular weight of 321.12 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-(4-bromo-2,6-difluorophenoxy)pent-2-enoate is sourced from PubChem (CID 175054974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).