methyl 4-(2,4-difluorophenoxy)-2-ethylbut-2-enoate

C13H14F2O3 — CID 77100526

IUPACmethyl 4-(2,4-difluorophenoxy)-2-ethylbut-2-enoate
SMILESCCC(=CCOc1ccc(F)cc1F)C(=O)OC
InChIInChI=1S/C13H14F2O3/c1-3-9(13(16)17-2)6-7-18-12-5-4-10(14)8-11(12)15/h4-6,8H,3,7H2,1-2H3
InChIKeyNTZWOJAXBLYMKL-UHFFFAOYSA-N
MW256.25 g/mol
LogP2.85
Rot. Bonds5

About methyl 4-(2,4-difluorophenoxy)-2-ethylbut-2-enoate

methyl 4-(2,4-difluorophenoxy)-2-ethylbut-2-enoate (PubChem CID 77100526) has the molecular formula C13H14F2O3 and a molecular weight of 256.25 g/mol. Its IUPAC name is methyl 4-(2,4-difluorophenoxy)-2-ethylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-(2,4-difluorophenoxy)-2-ethylbut-2-enoate
PubChem CID77100526
Molecular FormulaC13H14F2O3
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Namemethyl 4-(2,4-difluorophenoxy)-2-ethylbut-2-enoate
SMILESCCC(=CCOc1ccc(F)cc1F)C(=O)OC
InChIInChI=1S/C13H14F2O3/c1-3-9(13(16)17-2)6-7-18-12-5-4-10(14)8-11(12)15/h4-6,8H,3,7H2,1-2H3
InChIKeyNTZWOJAXBLYMKL-UHFFFAOYSA-N
XLogP2.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 4-(2,4-difluorophenoxy)-2-ethylbut-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-(2,3-difluorophenoxy)-2-ethylbut-2-enoate
CID 77102358
methyl 4-(2-bromo-4-chlorophenoxy)-2-ethylbut-2-enoate
CID 77100505
methyl 4-(5-chloro-2-methylphenoxy)-2-ethylbut-2-enoate
CID 77100813
methyl 2-(2,4-difluorophenoxy)acetate
CID 23434554
methyl (Z)-2-ethyl-4-(3-fluoro-4-methoxyanilino)but-2-enoate
CID 103237879
(2,4-difluorophenyl) propanoate
CID 18525986
methyl 4-(2,6-dimethoxy-4-methylphenoxy)-2-ethylbut-2-enoate
CID 77101024
2-(2,4-difluorophenoxy)-N'-methylacetohydrazide
CID 116820700
N-[2-(2,4-difluorophenoxy)ethyl]propanamide
CID 113102310
methyl 4-(3,4-difluorophenyl)sulfanyl-2-ethylbut-2-enoate
CID 77102151
methyl 4-(2-amino-5-fluorophenyl)sulfanyl-2-ethylbut-2-enoate
CID 79148673
methyl 4-(4-amino-2-fluorophenyl)sulfanyl-2-ethylbut-2-enoate
CID 77101153

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,4-difluorophenoxy)-2-ethylbut-2-enoate?
The IUPAC name of methyl 4-(2,4-difluorophenoxy)-2-ethylbut-2-enoate (CID 77100526) is methyl 4-(2,4-difluorophenoxy)-2-ethylbut-2-enoate.
What is the SMILES notation for methyl 4-(2,4-difluorophenoxy)-2-ethylbut-2-enoate?
The canonical SMILES for methyl 4-(2,4-difluorophenoxy)-2-ethylbut-2-enoate is CCC(=CCOc1ccc(F)cc1F)C(=O)OC.
What is the InChIKey of methyl 4-(2,4-difluorophenoxy)-2-ethylbut-2-enoate?
The InChIKey is NTZWOJAXBLYMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2O3/c1-3-9(13(16)17-2)6-7-18-12-5-4-10(14)8-11(12)15/h4-6,8H,3,7H2,1-2H3.
What are the key properties of methyl 4-(2,4-difluorophenoxy)-2-ethylbut-2-enoate?
methyl 4-(2,4-difluorophenoxy)-2-ethylbut-2-enoate has a molecular weight of 256.25 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,4-difluorophenoxy)-2-ethylbut-2-enoate is sourced from PubChem (CID 77100526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).