methyl 2-[2-[2-(difluoromethoxy)phenyl]ethylidene]-3-oxopentanoate

C15H15F2O4+ — CID 91013938

IUPACmethyl 2-[2-[2-(difluoromethoxy)phenyl]ethylidene]-3-oxopentanoate
SMILESCCC(=O)/C(=[C+]\Cc1ccccc1OC(F)F)C(=O)OC
InChIInChI=1S/C15H15F2O4/c1-3-12(18)11(14(19)20-2)9-8-10-6-4-5-7-13(10)21-15(16)17/h4-7,15H,3,8H2,1-2H3/q+1
InChIKeyBLGUVTRWVFBPNJ-UHFFFAOYSA-N
MW297.28 g/mol
LogP2.71
Rot. Bonds7

About methyl 2-[2-[2-(difluoromethoxy)phenyl]ethylidene]-3-oxopentanoate

methyl 2-[2-[2-(difluoromethoxy)phenyl]ethylidene]-3-oxopentanoate (PubChem CID 91013938) has the molecular formula C15H15F2O4+ and a molecular weight of 297.28 g/mol. Its IUPAC name is methyl 2-[2-[2-(difluoromethoxy)phenyl]ethylidene]-3-oxopentanoate.

Molecular Properties

Compound Namemethyl 2-[2-[2-(difluoromethoxy)phenyl]ethylidene]-3-oxopentanoate
PubChem CID91013938
Molecular FormulaC15H15F2O4+
Molecular Weight297.28 g/mol
Exact Mass297.09
IUPAC Namemethyl 2-[2-[2-(difluoromethoxy)phenyl]ethylidene]-3-oxopentanoate
SMILESCCC(=O)/C(=[C+]\Cc1ccccc1OC(F)F)C(=O)OC
InChIInChI=1S/C15H15F2O4/c1-3-12(18)11(14(19)20-2)9-8-10-6-4-5-7-13(10)21-15(16)17/h4-7,15H,3,8H2,1-2H3/q+1
InChIKeyBLGUVTRWVFBPNJ-UHFFFAOYSA-N
XLogP2.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.28
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

3-[[2-(difluoromethoxy)phenyl]methyl-ethylamino]propanoic acid
CID 61011180
methyl (2R)-3-[2-(difluoromethoxy)phenyl]-2-hydroxypropanoate
CID 131742808
methyl 2-[[2-(difluoromethoxy)phenyl]methylamino]propanoate
CID 60780590
2-[2-(difluoromethoxy)phenyl]-N-[2-(ethylaminomethyl)phenyl]acetamide
CID 119439694
1-[2-(difluoromethoxy)phenyl]-N-methoxymethanamine
CID 115280691
3-[2-[2-(difluoromethoxy)phenyl]ethylcarbamoylamino]propanoic acid
CID 122011386
ethyl (2E)-2-chloro-2-[[2-(difluoromethoxy)phenyl]hydrazinylidene]acetate
CID 130194422
methyl 3-[3-(difluoromethoxy)-2-fluorophenyl]propanoate
CID 134634567
N-[2-[[2-(difluoromethoxy)phenyl]methylamino]ethyl]-2-methylpropanamide
CID 28651324
methyl 3-[3-(difluoromethoxy)-2-hydroxyphenyl]propanoate
CID 134634568
2-[[2-[2-(difluoromethoxy)phenyl]acetyl]amino]propanoic acid
CID 119225812
N-butan-2-yl-3-[[2-(difluoromethoxy)phenyl]methylamino]propanamide
CID 60956611

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-(difluoromethoxy)phenyl]ethylidene]-3-oxopentanoate?
The IUPAC name of methyl 2-[2-[2-(difluoromethoxy)phenyl]ethylidene]-3-oxopentanoate (CID 91013938) is methyl 2-[2-[2-(difluoromethoxy)phenyl]ethylidene]-3-oxopentanoate.
What is the SMILES notation for methyl 2-[2-[2-(difluoromethoxy)phenyl]ethylidene]-3-oxopentanoate?
The canonical SMILES for methyl 2-[2-[2-(difluoromethoxy)phenyl]ethylidene]-3-oxopentanoate is CCC(=O)/C(=[C+]\Cc1ccccc1OC(F)F)C(=O)OC.
What is the InChIKey of methyl 2-[2-[2-(difluoromethoxy)phenyl]ethylidene]-3-oxopentanoate?
The InChIKey is BLGUVTRWVFBPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2O4/c1-3-12(18)11(14(19)20-2)9-8-10-6-4-5-7-13(10)21-15(16)17/h4-7,15H,3,8H2,1-2H3/q+1.
What are the key properties of methyl 2-[2-[2-(difluoromethoxy)phenyl]ethylidene]-3-oxopentanoate?
methyl 2-[2-[2-(difluoromethoxy)phenyl]ethylidene]-3-oxopentanoate has a molecular weight of 297.28 g/mol, XLogP of 2.71, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[2-(difluoromethoxy)phenyl]ethylidene]-3-oxopentanoate is sourced from PubChem (CID 91013938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).