methyl 3-cyclohexyl-2-[3-(3-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]propanoate

C21H27NO5 — CID 66895010

IUPACmethyl 3-cyclohexyl-2-[3-(3-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]propanoate
SMILESCOC(=O)C(CC1CCCCC1)N1CC(Oc2cccc(OC)c2)=CC1=O
InChIInChI=1S/C21H27NO5/c1-25-16-9-6-10-17(12-16)27-18-13-20(23)22(14-18)19(21(24)26-2)11-15-7-4-3-5-8-15/h6,9-10,12-13,15,19H,3-5,7-8,11,14H2,1-2H3
InChIKeyDMMLZGIBKALWMM-UHFFFAOYSA-N
MW373.45 g/mol
LogP3.31
Rot. Bonds7

About methyl 3-cyclohexyl-2-[3-(3-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]propanoate

methyl 3-cyclohexyl-2-[3-(3-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]propanoate (PubChem CID 66895010) has the molecular formula C21H27NO5 and a molecular weight of 373.45 g/mol. Its IUPAC name is methyl 3-cyclohexyl-2-[3-(3-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-cyclohexyl-2-[3-(3-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]propanoate
PubChem CID66895010
Molecular FormulaC21H27NO5
Molecular Weight373.45 g/mol
Exact Mass373.19
IUPAC Namemethyl 3-cyclohexyl-2-[3-(3-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]propanoate
SMILESCOC(=O)C(CC1CCCCC1)N1CC(Oc2cccc(OC)c2)=CC1=O
InChIInChI=1S/C21H27NO5/c1-25-16-9-6-10-17(12-16)27-18-13-20(23)22(14-18)19(21(24)26-2)11-15-7-4-3-5-8-15/h6,9-10,12-13,15,19H,3-5,7-8,11,14H2,1-2H3
InChIKeyDMMLZGIBKALWMM-UHFFFAOYSA-N
XLogP3.31
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-3-cyclohexyl-2-[3-(2-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]propanoate
CID 66895519
methyl 3-cyclohexyl-2-[3-(2,6-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]propanoate
CID 66894200
methyl (2S)-3-cyclohexyl-2-[3-(2,6-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]propanoate
CID 66894199
methyl (2S)-2-[3-(3-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoate
CID 66893466
3-cyclohexyl-2-[3-(3-methylphenoxy)-5-oxo-2H-pyrrol-1-yl]propanoic acid
CID 67504273
3-cyclohexyl-2-[3-(2-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]propanoic acid
CID 66894847
3-cyclohexyl-2-[3-(2,3-dimethylphenoxy)-5-oxo-2H-pyrrol-1-yl]propanoic acid
CID 66894716
2-[3-(3-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-3-cyclohexyl-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide
CID 66899118
(2S)-3-cyclohexyl-2-[3-(3-fluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]propanamide
CID 143878706
methyl (2S)-3-cyclohexyl-2-(7-fluoro-3-oxo-1H-isoindol-2-yl)propanoate
CID 70945620
3-cyclohexyl-2-[5-oxo-3-(2-phenylmethoxyphenoxy)-2H-pyrrol-1-yl]propanoic acid
CID 67504637
3-cyclohexyl-2-[3-(2,4-dichlorophenoxy)-5-oxo-2H-pyrrol-1-yl]propanoic acid
CID 66894686

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyclohexyl-2-[3-(3-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]propanoate?
The IUPAC name of methyl 3-cyclohexyl-2-[3-(3-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]propanoate (CID 66895010) is methyl 3-cyclohexyl-2-[3-(3-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]propanoate.
What is the SMILES notation for methyl 3-cyclohexyl-2-[3-(3-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]propanoate?
The canonical SMILES for methyl 3-cyclohexyl-2-[3-(3-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]propanoate is COC(=O)C(CC1CCCCC1)N1CC(Oc2cccc(OC)c2)=CC1=O.
What is the InChIKey of methyl 3-cyclohexyl-2-[3-(3-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]propanoate?
The InChIKey is DMMLZGIBKALWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO5/c1-25-16-9-6-10-17(12-16)27-18-13-20(23)22(14-18)19(21(24)26-2)11-15-7-4-3-5-8-15/h6,9-10,12-13,15,19H,3-5,7-8,11,14H2,1-2H3.
What are the key properties of methyl 3-cyclohexyl-2-[3-(3-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]propanoate?
methyl 3-cyclohexyl-2-[3-(3-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]propanoate has a molecular weight of 373.45 g/mol, XLogP of 3.31, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyclohexyl-2-[3-(3-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]propanoate is sourced from PubChem (CID 66895010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).