methyl 5-(3,4-difluorophenyl)-4-oxopentanoate

C12H12F2O3 — CID 63899481

IUPACmethyl 5-(3,4-difluorophenyl)-4-oxopentanoate
SMILESCOC(=O)CCC(=O)Cc1ccc(F)c(F)c1
InChIInChI=1S/C12H12F2O3/c1-17-12(16)5-3-9(15)6-8-2-4-10(13)11(14)7-8/h2,4,7H,3,5-6H2,1H3
InChIKeyVLHYSBYXOGGZMN-UHFFFAOYSA-N
MW242.22 g/mol
LogP2.03
Rot. Bonds5

About methyl 5-(3,4-difluorophenyl)-4-oxopentanoate

methyl 5-(3,4-difluorophenyl)-4-oxopentanoate (PubChem CID 63899481) has the molecular formula C12H12F2O3 and a molecular weight of 242.22 g/mol. Its IUPAC name is methyl 5-(3,4-difluorophenyl)-4-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-(3,4-difluorophenyl)-4-oxopentanoate
PubChem CID63899481
Molecular FormulaC12H12F2O3
Molecular Weight242.22 g/mol
Exact Mass242.08
IUPAC Namemethyl 5-(3,4-difluorophenyl)-4-oxopentanoate
SMILESCOC(=O)CCC(=O)Cc1ccc(F)c(F)c1
InChIInChI=1S/C12H12F2O3/c1-17-12(16)5-3-9(15)6-8-2-4-10(13)11(14)7-8/h2,4,7H,3,5-6H2,1H3
InChIKeyVLHYSBYXOGGZMN-UHFFFAOYSA-N
XLogP2.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.22
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[(3,4-difluorophenyl)methylamino]propanoate
CID 43088323
1-(3,4-difluorophenyl)-5-ethoxypentan-2-one
CID 105124613
methyl 3-[2-(3,4-difluorophenyl)ethyl-methylamino]propanoate
CID 115232572
methyl 4-oxo-5-(4-propylphenyl)pentanoate
CID 63900279
1-(3,4-difluorophenyl)-6-methylheptan-2-one
CID 115795494
methyl 2-[(3,4-difluorophenyl)methyl-methylamino]acetate
CID 78912327
1-(3,4-difluorophenyl)hept-5-yn-2-one
CID 115801681
methyl 5-(5-fluoro-3-pyridinyl)-4-oxopentanoate
CID 63899877
methyl 4-oxo-5-[3-(trifluoromethyl)phenyl]pentanoate
CID 63900904
1-(3,4-difluorophenyl)-5-(propan-2-ylamino)pentan-2-one
CID 116558289
1-(3,4-difluorophenyl)-3-(4-methylphenyl)propan-2-one
CID 82920094
1-(tert-butylamino)-3-(3,4-difluorophenyl)propan-2-one
CID 116588965

Frequently Asked Questions

What is the IUPAC name of methyl 5-(3,4-difluorophenyl)-4-oxopentanoate?
The IUPAC name of methyl 5-(3,4-difluorophenyl)-4-oxopentanoate (CID 63899481) is methyl 5-(3,4-difluorophenyl)-4-oxopentanoate.
What is the SMILES notation for methyl 5-(3,4-difluorophenyl)-4-oxopentanoate?
The canonical SMILES for methyl 5-(3,4-difluorophenyl)-4-oxopentanoate is COC(=O)CCC(=O)Cc1ccc(F)c(F)c1.
What is the InChIKey of methyl 5-(3,4-difluorophenyl)-4-oxopentanoate?
The InChIKey is VLHYSBYXOGGZMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2O3/c1-17-12(16)5-3-9(15)6-8-2-4-10(13)11(14)7-8/h2,4,7H,3,5-6H2,1H3.
What are the key properties of methyl 5-(3,4-difluorophenyl)-4-oxopentanoate?
methyl 5-(3,4-difluorophenyl)-4-oxopentanoate has a molecular weight of 242.22 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3,4-difluorophenyl)-4-oxopentanoate is sourced from PubChem (CID 63899481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).