methyl 2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4,4-difluoropentanoate

C16H16ClF2NO4 — CID 66894691

IUPACmethyl 2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4,4-difluoropentanoate
SMILESCOC(=O)C(CC(C)(F)F)N1CC(Oc2ccccc2Cl)=CC1=O
InChIInChI=1S/C16H16ClF2NO4/c1-16(18,19)8-12(15(22)23-2)20-9-10(7-14(20)21)24-13-6-4-3-5-11(13)17/h3-7,12H,8-9H2,1-2H3
InChIKeyJOMXVWXPFBZTKZ-UHFFFAOYSA-N
MW359.76 g/mol
LogP3.03
Rot. Bonds6

About methyl 2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4,4-difluoropentanoate

methyl 2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4,4-difluoropentanoate (PubChem CID 66894691) has the molecular formula C16H16ClF2NO4 and a molecular weight of 359.76 g/mol. Its IUPAC name is methyl 2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4,4-difluoropentanoate.

Molecular Properties

Compound Namemethyl 2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4,4-difluoropentanoate
PubChem CID66894691
Molecular FormulaC16H16ClF2NO4
Molecular Weight359.76 g/mol
Exact Mass359.07
IUPAC Namemethyl 2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4,4-difluoropentanoate
SMILESCOC(=O)C(CC(C)(F)F)N1CC(Oc2ccccc2Cl)=CC1=O
InChIInChI=1S/C16H16ClF2NO4/c1-16(18,19)8-12(15(22)23-2)20-9-10(7-14(20)21)24-13-6-4-3-5-11(13)17/h3-7,12H,8-9H2,1-2H3
InChIKeyJOMXVWXPFBZTKZ-UHFFFAOYSA-N
XLogP3.03
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.76
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]butanoate
CID 66894526
methyl (2S)-4-[butyl(dimethyl)silyl]oxy-2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]butanoate
CID 90760467
2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-3-phenylpropanoic acid
CID 66894953
methyl (2S)-3-cyclohexyl-2-[3-(2-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]propanoate
CID 66895519
(2S)-4-[butyl(dimethyl)silyl]oxy-2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]butanoic acid
CID 91131922
2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-(3-hydroxypropyl)pyrazol-3-yl]-4-methylpentanamide
CID 129016863
(4R)-2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-[3-(2-hydroxypropan-2-yloxy)propyl]pyrazol-3-yl]-4-methylhexanamide
CID 143878691
methyl 2-amino-3-(2-chlorophenoxy)propanoate
CID 86263203
3-(2-chlorophenoxy)-1-[(3S)-1-[1-[(2R)-2,3-dihydroxypropyl]pyrazol-3-yl]-5-methyl-2-oxohexan-3-yl]-2H-pyrrol-5-one
CID 160690807
methyl (2S)-3-cyclohexyl-2-[3-(2,6-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]propanoate
CID 66894199
methyl 3-cyclohexyl-2-[3-(2,6-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]propanoate
CID 66894200
(2S)-2-[3-(2,3-dichlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methyl-N-(1-methylpyrrol-3-yl)pentanamide
CID 141246912

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4,4-difluoropentanoate?
The IUPAC name of methyl 2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4,4-difluoropentanoate (CID 66894691) is methyl 2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4,4-difluoropentanoate.
What is the SMILES notation for methyl 2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4,4-difluoropentanoate?
The canonical SMILES for methyl 2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4,4-difluoropentanoate is COC(=O)C(CC(C)(F)F)N1CC(Oc2ccccc2Cl)=CC1=O.
What is the InChIKey of methyl 2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4,4-difluoropentanoate?
The InChIKey is JOMXVWXPFBZTKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF2NO4/c1-16(18,19)8-12(15(22)23-2)20-9-10(7-14(20)21)24-13-6-4-3-5-11(13)17/h3-7,12H,8-9H2,1-2H3.
What are the key properties of methyl 2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4,4-difluoropentanoate?
methyl 2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4,4-difluoropentanoate has a molecular weight of 359.76 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4,4-difluoropentanoate is sourced from PubChem (CID 66894691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).