2-[(3,4-difluorophenyl)methylidene]-4-(2-methylprop-2-enoyloxy)butanoic acid

C15H14F2O4 — CID 70289547

IUPAC2-[(3,4-difluorophenyl)methylidene]-4-(2-methylprop-2-enoyloxy)butanoic acid
SMILESC=C(C)C(=O)OCCC(=Cc1ccc(F)c(F)c1)C(=O)O
InChIInChI=1S/C15H14F2O4/c1-9(2)15(20)21-6-5-11(14(18)19)7-10-3-4-12(16)13(17)8-10/h3-4,7-8H,1,5-6H2,2H3,(H,18,19)
InChIKeyQVFOXENTSWLZDI-UHFFFAOYSA-N
MW296.27 g/mol
LogP2.94
Rot. Bonds6

About 2-[(3,4-difluorophenyl)methylidene]-4-(2-methylprop-2-enoyloxy)butanoic acid

2-[(3,4-difluorophenyl)methylidene]-4-(2-methylprop-2-enoyloxy)butanoic acid (PubChem CID 70289547) has the molecular formula C15H14F2O4 and a molecular weight of 296.27 g/mol. Its IUPAC name is 2-[(3,4-difluorophenyl)methylidene]-4-(2-methylprop-2-enoyloxy)butanoic acid.

Molecular Properties

Compound Name2-[(3,4-difluorophenyl)methylidene]-4-(2-methylprop-2-enoyloxy)butanoic acid
PubChem CID70289547
Molecular FormulaC15H14F2O4
Molecular Weight296.27 g/mol
Exact Mass296.09
IUPAC Name2-[(3,4-difluorophenyl)methylidene]-4-(2-methylprop-2-enoyloxy)butanoic acid
SMILESC=C(C)C(=O)OCCC(=Cc1ccc(F)c(F)c1)C(=O)O
InChIInChI=1S/C15H14F2O4/c1-9(2)15(20)21-6-5-11(14(18)19)7-10-3-4-12(16)13(17)8-10/h3-4,7-8H,1,5-6H2,2H3,(H,18,19)
InChIKeyQVFOXENTSWLZDI-UHFFFAOYSA-N
XLogP2.94
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.27
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(2-methylprop-2-enoyloxy)-2-[[4-(trifluoromethoxy)phenyl]methylidene]pentanoic acid
CID 70290324
4-(2-methylprop-2-enoyloxy)-2-[[4-(4-propylcyclohexyl)phenyl]methylidene]butanoic acid
CID 70289633
4-(2-methylprop-2-enoyloxy)-2-[[4-(4-octoxybenzoyl)oxyphenyl]methylidene]butanoic acid
CID 70290580
4-(2-methylprop-2-enoyloxy)-2-[[4-(4-pentylcyclohexyl)phenyl]methylidene]butanoic acid
CID 70289562
2-[[4-[4-[(2S)-2-methylbutoxy]benzoyl]oxyphenyl]methylidene]-4-(2-methylprop-2-enoyloxy)butanoic acid
CID 70290713
ethyl (E)-3-(3,4-difluorophenyl)-2-methylprop-2-enoate
CID 104503673
2-[(2,4-dimethylphenyl)methylidene]-5-(2-methylprop-2-enoyloxy)pentanoic acid
CID 70287291
2-[(E)-3-(3-bromo-4-fluorophenyl)prop-2-enoyl]oxyethyl 2-methylprop-2-enoate
CID 70289071
2-(2-methylprop-2-enoyloxy)ethyl 2-methyl-3-phenylprop-2-enoate
CID 70124649
(4-methyl-3-oxopent-4-enyl) 2-methylprop-2-enoate
CID 18739125
[3-oxo-3-[4-(2-phenylethenyl)phenoxy]propyl] 2-methylprop-2-enoate
CID 118976656
1,4-bis(ethenyl)benzene;prop-2-enyl 2-methylprop-2-enoate
CID 174791645

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-difluorophenyl)methylidene]-4-(2-methylprop-2-enoyloxy)butanoic acid?
The IUPAC name of 2-[(3,4-difluorophenyl)methylidene]-4-(2-methylprop-2-enoyloxy)butanoic acid (CID 70289547) is 2-[(3,4-difluorophenyl)methylidene]-4-(2-methylprop-2-enoyloxy)butanoic acid.
What is the SMILES notation for 2-[(3,4-difluorophenyl)methylidene]-4-(2-methylprop-2-enoyloxy)butanoic acid?
The canonical SMILES for 2-[(3,4-difluorophenyl)methylidene]-4-(2-methylprop-2-enoyloxy)butanoic acid is C=C(C)C(=O)OCCC(=Cc1ccc(F)c(F)c1)C(=O)O.
What is the InChIKey of 2-[(3,4-difluorophenyl)methylidene]-4-(2-methylprop-2-enoyloxy)butanoic acid?
The InChIKey is QVFOXENTSWLZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2O4/c1-9(2)15(20)21-6-5-11(14(18)19)7-10-3-4-12(16)13(17)8-10/h3-4,7-8H,1,5-6H2,2H3,(H,18,19).
What are the key properties of 2-[(3,4-difluorophenyl)methylidene]-4-(2-methylprop-2-enoyloxy)butanoic acid?
2-[(3,4-difluorophenyl)methylidene]-4-(2-methylprop-2-enoyloxy)butanoic acid has a molecular weight of 296.27 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-difluorophenyl)methylidene]-4-(2-methylprop-2-enoyloxy)butanoic acid is sourced from PubChem (CID 70289547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).