2-methoxyethyl (E)-3-(5-bromo-2-fluorophenyl)-2-cyanoprop-2-enoate

C13H11BrFNO3 — CID 6123156

IUPAC2-methoxyethyl (E)-3-(5-bromo-2-fluorophenyl)-2-cyanoprop-2-enoate
SMILESCOCCOC(=O)/C(C#N)=C/c1cc(Br)ccc1F
InChIInChI=1S/C13H11BrFNO3/c1-18-4-5-19-13(17)10(8-16)6-9-7-11(14)2-3-12(9)15/h2-3,6-7H,4-5H2,1H3/b10-6+
InChIKeyLRLRHMXCBHSWLS-UXBLZVDNSA-N
MW328.14 g/mol
LogP2.68
Rot. Bonds5

About 2-methoxyethyl (E)-3-(5-bromo-2-fluorophenyl)-2-cyanoprop-2-enoate

2-methoxyethyl (E)-3-(5-bromo-2-fluorophenyl)-2-cyanoprop-2-enoate (PubChem CID 6123156) has the molecular formula C13H11BrFNO3 and a molecular weight of 328.14 g/mol. Its IUPAC name is 2-methoxyethyl (E)-3-(5-bromo-2-fluorophenyl)-2-cyanoprop-2-enoate.

Molecular Properties

Compound Name2-methoxyethyl (E)-3-(5-bromo-2-fluorophenyl)-2-cyanoprop-2-enoate
PubChem CID6123156
Molecular FormulaC13H11BrFNO3
Molecular Weight328.14 g/mol
Exact Mass326.99
IUPAC Name2-methoxyethyl (E)-3-(5-bromo-2-fluorophenyl)-2-cyanoprop-2-enoate
SMILESCOCCOC(=O)/C(C#N)=C/c1cc(Br)ccc1F
InChIInChI=1S/C13H11BrFNO3/c1-18-4-5-19-13(17)10(8-16)6-9-7-11(14)2-3-12(9)15/h2-3,6-7H,4-5H2,1H3/b10-6+
InChIKeyLRLRHMXCBHSWLS-UXBLZVDNSA-N
XLogP2.68
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.14
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methoxyethyl (Z)-2-cyano-3-(2,5-difluorophenyl)prop-2-enoate
CID 52643206
2-methoxyethyl (E)-2-cyano-3-(2-iodophenyl)prop-2-enoate
CID 2688488
2-methoxyethyl (Z)-2-cyano-3-(2-iodophenyl)prop-2-enoate
CID 2688487
(E)-3-(5-bromo-2-fluorophenyl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 7948177
2-methoxyethyl 3-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enoate
CID 4778531
butyl 3-(3-bromo-4-fluorophenyl)-2-cyanoprop-2-enoate
CID 75848451
2-methoxyethyl 2-cyano-3-(3-methylphenyl)prop-2-enoate
CID 78785744
2-methoxyethyl (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyanoprop-2-enoate
CID 7480705
(E)-2-cyano-3-(2,5-difluorophenyl)prop-2-enamide
CID 122366406
(E)-3-(5-bromo-2-fluorophenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 30281164
2-methoxyethyl (Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 2416813
2-methoxyethyl (E)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 6211834

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (E)-3-(5-bromo-2-fluorophenyl)-2-cyanoprop-2-enoate?
The IUPAC name of 2-methoxyethyl (E)-3-(5-bromo-2-fluorophenyl)-2-cyanoprop-2-enoate (CID 6123156) is 2-methoxyethyl (E)-3-(5-bromo-2-fluorophenyl)-2-cyanoprop-2-enoate.
What is the SMILES notation for 2-methoxyethyl (E)-3-(5-bromo-2-fluorophenyl)-2-cyanoprop-2-enoate?
The canonical SMILES for 2-methoxyethyl (E)-3-(5-bromo-2-fluorophenyl)-2-cyanoprop-2-enoate is COCCOC(=O)/C(C#N)=C/c1cc(Br)ccc1F.
What is the InChIKey of 2-methoxyethyl (E)-3-(5-bromo-2-fluorophenyl)-2-cyanoprop-2-enoate?
The InChIKey is LRLRHMXCBHSWLS-UXBLZVDNSA-N. The full InChI is InChI=1S/C13H11BrFNO3/c1-18-4-5-19-13(17)10(8-16)6-9-7-11(14)2-3-12(9)15/h2-3,6-7H,4-5H2,1H3/b10-6+.
What are the key properties of 2-methoxyethyl (E)-3-(5-bromo-2-fluorophenyl)-2-cyanoprop-2-enoate?
2-methoxyethyl (E)-3-(5-bromo-2-fluorophenyl)-2-cyanoprop-2-enoate has a molecular weight of 328.14 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl (E)-3-(5-bromo-2-fluorophenyl)-2-cyanoprop-2-enoate is sourced from PubChem (CID 6123156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).