2-methoxyethyl (Z)-2-cyano-3-(2,5-difluorophenyl)prop-2-enoate

C13H11F2NO3 — CID 52643206

IUPAC2-methoxyethyl (Z)-2-cyano-3-(2,5-difluorophenyl)prop-2-enoate
SMILESCOCCOC(=O)/C(C#N)=C\c1cc(F)ccc1F
InChIInChI=1S/C13H11F2NO3/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-
InChIKeyNZTXOWKVZNPEPP-POHAHGRESA-N
MW267.23 g/mol
LogP2.06
Rot. Bonds5

About 2-methoxyethyl (Z)-2-cyano-3-(2,5-difluorophenyl)prop-2-enoate

2-methoxyethyl (Z)-2-cyano-3-(2,5-difluorophenyl)prop-2-enoate (PubChem CID 52643206) has the molecular formula C13H11F2NO3 and a molecular weight of 267.23 g/mol. Its IUPAC name is 2-methoxyethyl (Z)-2-cyano-3-(2,5-difluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name2-methoxyethyl (Z)-2-cyano-3-(2,5-difluorophenyl)prop-2-enoate
PubChem CID52643206
Molecular FormulaC13H11F2NO3
Molecular Weight267.23 g/mol
Exact Mass267.07
IUPAC Name2-methoxyethyl (Z)-2-cyano-3-(2,5-difluorophenyl)prop-2-enoate
SMILESCOCCOC(=O)/C(C#N)=C\c1cc(F)ccc1F
InChIInChI=1S/C13H11F2NO3/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-
InChIKeyNZTXOWKVZNPEPP-POHAHGRESA-N
XLogP2.06
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.23
LogP ≤ 52.06
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 (E)-3-(5-bromo-2-fluorophenyl)-2-cyanoprop-2-enoate
CID 6123156
(E)-2-cyano-3-(2,5-difluorophenyl)prop-2-enamide
CID 122366406
(E)-2-cyano-3-(2,5-difluorophenyl)prop-2-enoic acid
CID 43312521
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
2-methoxyethyl (E)-2-cyano-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoate
CID 24604484
2-methoxyethyl 3-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enoate
CID 4778531
2-methoxyethyl (E)-2-cyano-3-(2-prop-2-ynoxyphenyl)prop-2-enoate
CID 7911686
2-methoxyethyl 2-cyano-3-(3-methylphenyl)prop-2-enoate
CID 78785744
[4-[2-cyano-3-(2-methoxyethoxy)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-fluorobenzoate
CID 3271004
propyl (E)-2-cyano-3-(3-fluorophenyl)prop-2-enoate
CID 139577762
2-methoxyethyl (Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 2416813

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (Z)-2-cyano-3-(2,5-difluorophenyl)prop-2-enoate?
The IUPAC name of 2-methoxyethyl (Z)-2-cyano-3-(2,5-difluorophenyl)prop-2-enoate (CID 52643206) is 2-methoxyethyl (Z)-2-cyano-3-(2,5-difluorophenyl)prop-2-enoate.
What is the SMILES notation for 2-methoxyethyl (Z)-2-cyano-3-(2,5-difluorophenyl)prop-2-enoate?
The canonical SMILES for 2-methoxyethyl (Z)-2-cyano-3-(2,5-difluorophenyl)prop-2-enoate is COCCOC(=O)/C(C#N)=C\c1cc(F)ccc1F.
What is the InChIKey of 2-methoxyethyl (Z)-2-cyano-3-(2,5-difluorophenyl)prop-2-enoate?
The InChIKey is NZTXOWKVZNPEPP-POHAHGRESA-N. The full InChI is InChI=1S/C13H11F2NO3/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 (Z)-2-cyano-3-(2,5-difluorophenyl)prop-2-enoate?
2-methoxyethyl (Z)-2-cyano-3-(2,5-difluorophenyl)prop-2-enoate has a molecular weight of 267.23 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl (Z)-2-cyano-3-(2,5-difluorophenyl)prop-2-enoate is sourced from PubChem (CID 52643206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).