ethyl (Z)-3-(5-bromo-2-fluorophenyl)-2-methylpent-2-enoate

C14H16BrFO2 — CID 143834753

IUPACethyl (Z)-3-(5-bromo-2-fluorophenyl)-2-methylpent-2-enoate
SMILESCCOC(=O)/C(C)=C(/CC)c1cc(Br)ccc1F
InChIInChI=1S/C14H16BrFO2/c1-4-11(9(3)14(17)18-5-2)12-8-10(15)6-7-13(12)16/h6-8H,4-5H2,1-3H3/b11-9-
InChIKeyJSSZMMZORULPTK-LUAWRHEFSA-N
MW315.18 g/mol
LogP4.33
Rot. Bonds4

About ethyl (Z)-3-(5-bromo-2-fluorophenyl)-2-methylpent-2-enoate

ethyl (Z)-3-(5-bromo-2-fluorophenyl)-2-methylpent-2-enoate (PubChem CID 143834753) has the molecular formula C14H16BrFO2 and a molecular weight of 315.18 g/mol. Its IUPAC name is ethyl (Z)-3-(5-bromo-2-fluorophenyl)-2-methylpent-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(5-bromo-2-fluorophenyl)-2-methylpent-2-enoate
PubChem CID143834753
Molecular FormulaC14H16BrFO2
Molecular Weight315.18 g/mol
Exact Mass314.03
IUPAC Nameethyl (Z)-3-(5-bromo-2-fluorophenyl)-2-methylpent-2-enoate
SMILESCCOC(=O)/C(C)=C(/CC)c1cc(Br)ccc1F
InChIInChI=1S/C14H16BrFO2/c1-4-11(9(3)14(17)18-5-2)12-8-10(15)6-7-13(12)16/h6-8H,4-5H2,1-3H3/b11-9-
InChIKeyJSSZMMZORULPTK-LUAWRHEFSA-N
XLogP4.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.18
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 118498626

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-(5-bromo-2-fluorophenyl)-2-methylpent-2-enoate?
The IUPAC name of ethyl (Z)-3-(5-bromo-2-fluorophenyl)-2-methylpent-2-enoate (CID 143834753) is ethyl (Z)-3-(5-bromo-2-fluorophenyl)-2-methylpent-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(5-bromo-2-fluorophenyl)-2-methylpent-2-enoate?
The canonical SMILES for ethyl (Z)-3-(5-bromo-2-fluorophenyl)-2-methylpent-2-enoate is CCOC(=O)/C(C)=C(/CC)c1cc(Br)ccc1F.
What is the InChIKey of ethyl (Z)-3-(5-bromo-2-fluorophenyl)-2-methylpent-2-enoate?
The InChIKey is JSSZMMZORULPTK-LUAWRHEFSA-N. The full InChI is InChI=1S/C14H16BrFO2/c1-4-11(9(3)14(17)18-5-2)12-8-10(15)6-7-13(12)16/h6-8H,4-5H2,1-3H3/b11-9-.
What are the key properties of ethyl (Z)-3-(5-bromo-2-fluorophenyl)-2-methylpent-2-enoate?
ethyl (Z)-3-(5-bromo-2-fluorophenyl)-2-methylpent-2-enoate has a molecular weight of 315.18 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(5-bromo-2-fluorophenyl)-2-methylpent-2-enoate is sourced from PubChem (CID 143834753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).