2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-3-phenylpropanoic acid

C19H16ClNO4 — CID 66894953

IUPAC2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)N1CC(Oc2ccccc2Cl)=CC1=O
InChIInChI=1S/C19H16ClNO4/c20-15-8-4-5-9-17(15)25-14-11-18(22)21(12-14)16(19(23)24)10-13-6-2-1-3-7-13/h1-9,11,16H,10,12H2,(H,23,24)
InChIKeyYBIVGFPWGMHZSW-UHFFFAOYSA-N
MW357.79 g/mol
LogP3.14
Rot. Bonds6

About 2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-3-phenylpropanoic acid

2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-3-phenylpropanoic acid (PubChem CID 66894953) has the molecular formula C19H16ClNO4 and a molecular weight of 357.79 g/mol. Its IUPAC name is 2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-3-phenylpropanoic acid
PubChem CID66894953
Molecular FormulaC19H16ClNO4
Molecular Weight357.79 g/mol
Exact Mass357.08
IUPAC Name2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)N1CC(Oc2ccccc2Cl)=CC1=O
InChIInChI=1S/C19H16ClNO4/c20-15-8-4-5-9-17(15)25-14-11-18(22)21(12-14)16(19(23)24)10-13-6-2-1-3-7-13/h1-9,11,16H,10,12H2,(H,23,24)
InChIKeyYBIVGFPWGMHZSW-UHFFFAOYSA-N
XLogP3.14
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.79
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-4-[butyl(dimethyl)silyl]oxy-2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]butanoic acid
CID 91131922
methyl 2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4,4-difluoropentanoate
CID 66894691
3-cyclohexyl-2-[5-oxo-3-(2-phenylmethoxyphenoxy)-2H-pyrrol-1-yl]propanoic acid
CID 67504637
methyl (2S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]butanoate
CID 66894526
3-cyclohexyl-2-[3-(2,4-dichlorophenoxy)-5-oxo-2H-pyrrol-1-yl]propanoic acid
CID 66894686
2-[3-(2-chloro-3-ethoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoic acid
CID 66900087
3-cyclohexyl-2-[3-(2-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]propanoic acid
CID 66894847
methyl (2S)-4-[butyl(dimethyl)silyl]oxy-2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]butanoate
CID 90760467
(2S)-2-[3-[2-fluoro-3-(2-hydroxypropyl)phenoxy]-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoic acid
CID 66900217
2-[3-(2-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-3-[(2S)-oxolan-2-yl]propanoic acid
CID 66894384
2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-(3-hydroxypropyl)pyrazol-3-yl]-4-methylpentanamide
CID 129016863
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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-3-phenylpropanoic acid?
The IUPAC name of 2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-3-phenylpropanoic acid (CID 66894953) is 2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-3-phenylpropanoic acid?
The canonical SMILES for 2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-3-phenylpropanoic acid is O=C(O)C(Cc1ccccc1)N1CC(Oc2ccccc2Cl)=CC1=O.
What is the InChIKey of 2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-3-phenylpropanoic acid?
The InChIKey is YBIVGFPWGMHZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClNO4/c20-15-8-4-5-9-17(15)25-14-11-18(22)21(12-14)16(19(23)24)10-13-6-2-1-3-7-13/h1-9,11,16H,10,12H2,(H,23,24).
What are the key properties of 2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-3-phenylpropanoic acid?
2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-3-phenylpropanoic acid has a molecular weight of 357.79 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-3-phenylpropanoic acid is sourced from PubChem (CID 66894953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).