ethyl (2E)-2-[(5-fluoro-2-methylphenyl)methylidene]-3-methylpentanoate

C16H21FO2 — CID 134310508

IUPACethyl (2E)-2-[(5-fluoro-2-methylphenyl)methylidene]-3-methylpentanoate
SMILESCCOC(=O)/C(=C/c1cc(F)ccc1C)C(C)CC
InChIInChI=1S/C16H21FO2/c1-5-11(3)15(16(18)19-6-2)10-13-9-14(17)8-7-12(13)4/h7-11H,5-6H2,1-4H3/b15-10+
InChIKeyXENAZHKZROOOSP-XNTDXEJSSA-N
MW264.34 g/mol
LogP4.13
Rot. Bonds5

About ethyl (2E)-2-[(5-fluoro-2-methylphenyl)methylidene]-3-methylpentanoate

ethyl (2E)-2-[(5-fluoro-2-methylphenyl)methylidene]-3-methylpentanoate (PubChem CID 134310508) has the molecular formula C16H21FO2 and a molecular weight of 264.34 g/mol. Its IUPAC name is ethyl (2E)-2-[(5-fluoro-2-methylphenyl)methylidene]-3-methylpentanoate.

Molecular Properties

Compound Nameethyl (2E)-2-[(5-fluoro-2-methylphenyl)methylidene]-3-methylpentanoate
PubChem CID134310508
Molecular FormulaC16H21FO2
Molecular Weight264.34 g/mol
Exact Mass264.15
IUPAC Nameethyl (2E)-2-[(5-fluoro-2-methylphenyl)methylidene]-3-methylpentanoate
SMILESCCOC(=O)/C(=C/c1cc(F)ccc1C)C(C)CC
InChIInChI=1S/C16H21FO2/c1-5-11(3)15(16(18)19-6-2)10-13-9-14(17)8-7-12(13)4/h7-11H,5-6H2,1-4H3/b15-10+
InChIKeyXENAZHKZROOOSP-XNTDXEJSSA-N
XLogP4.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.34
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethyl (2E)-2-[(5-fluoro-2-methylphenyl)methylidene]-3-methylpentanoate 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

ethyl 2-[(4-fluorophenyl)-hydroxymethyl]-3-iodoprop-2-enoate
CID 72834447
ethyl 2-(5-fluoro-2-methylbenzoyl)-3-methylbutanoate
CID 62388777
(2E)-2-[(5-fluoro-2-methylphenyl)methylidene]-3-methyl-N-propylbutan-1-amine
CID 114075399
2-(2,2-dibromoethenyl)-4-fluoro-1-methylbenzene
CID 130531997
diethyl 2-[(5-fluoro-2-nitrophenyl)methylidene]propanedioate
CID 139910654
ethane;ethyl 5-fluoro-2-methylbenzoate
CID 143556291
1-(2-amino-4-fluorophenyl)-2-methylbutan-1-one
CID 66999008
ethyl 2-(2,4-difluorophenyl)-2-oxoacetate
CID 24722254
ethyl (Z)-2-amino-3-(2-methylphenyl)prop-2-enoate
CID 12904653
ethyl (E)-3-[2-(2,2-dibromoethenyl)-5-fluorophenyl]prop-2-enoate
CID 102045662
ethyl 2-(4-fluoro-2-methylanilino)-2-oxoacetate
CID 60893380
ethyl (E)-2-[hydroxy(phenyl)methyl]-3-(2-methoxyphenyl)prop-2-enoate
CID 46868667

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[(5-fluoro-2-methylphenyl)methylidene]-3-methylpentanoate?
The IUPAC name of ethyl (2E)-2-[(5-fluoro-2-methylphenyl)methylidene]-3-methylpentanoate (CID 134310508) is ethyl (2E)-2-[(5-fluoro-2-methylphenyl)methylidene]-3-methylpentanoate.
What is the SMILES notation for ethyl (2E)-2-[(5-fluoro-2-methylphenyl)methylidene]-3-methylpentanoate?
The canonical SMILES for ethyl (2E)-2-[(5-fluoro-2-methylphenyl)methylidene]-3-methylpentanoate is CCOC(=O)/C(=C/c1cc(F)ccc1C)C(C)CC.
What is the InChIKey of ethyl (2E)-2-[(5-fluoro-2-methylphenyl)methylidene]-3-methylpentanoate?
The InChIKey is XENAZHKZROOOSP-XNTDXEJSSA-N. The full InChI is InChI=1S/C16H21FO2/c1-5-11(3)15(16(18)19-6-2)10-13-9-14(17)8-7-12(13)4/h7-11H,5-6H2,1-4H3/b15-10+.
What are the key properties of ethyl (2E)-2-[(5-fluoro-2-methylphenyl)methylidene]-3-methylpentanoate?
ethyl (2E)-2-[(5-fluoro-2-methylphenyl)methylidene]-3-methylpentanoate has a molecular weight of 264.34 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[(5-fluoro-2-methylphenyl)methylidene]-3-methylpentanoate is sourced from PubChem (CID 134310508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).