methyl 3-(3-hydroxy-4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoate

C19H19NO5 — CID 142079526

IUPACmethyl 3-(3-hydroxy-4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoate
SMILESCOC(=O)CC(c1ccc(OC)c(O)c1)N1Cc2ccccc2C1=O
InChIInChI=1S/C19H19NO5/c1-24-17-8-7-12(9-16(17)21)15(10-18(22)25-2)20-11-13-5-3-4-6-14(13)19(20)23/h3-9,15,21H,10-11H2,1-2H3
InChIKeyAUUWOXADAGQSRB-UHFFFAOYSA-N
MW341.36 g/mol
LogP2.66
Rot. Bonds5

About methyl 3-(3-hydroxy-4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoate

methyl 3-(3-hydroxy-4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoate (PubChem CID 142079526) has the molecular formula C19H19NO5 and a molecular weight of 341.36 g/mol. Its IUPAC name is methyl 3-(3-hydroxy-4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(3-hydroxy-4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoate
PubChem CID142079526
Molecular FormulaC19H19NO5
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Namemethyl 3-(3-hydroxy-4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoate
SMILESCOC(=O)CC(c1ccc(OC)c(O)c1)N1Cc2ccccc2C1=O
InChIInChI=1S/C19H19NO5/c1-24-17-8-7-12(9-16(17)21)15(10-18(22)25-2)20-11-13-5-3-4-6-14(13)19(20)23/h3-9,15,21H,10-11H2,1-2H3
InChIKeyAUUWOXADAGQSRB-UHFFFAOYSA-N
XLogP2.66
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide;ethane
CID 144962077
2-[1-(3,4-dimethoxyphenyl)-3-methoxybut-3-enyl]-3H-isoindol-1-one
CID 142801469
2-[1-(3,4-dimethoxyphenyl)-3-oxo-3-piperidin-1-ylpropyl]-3H-isoindol-1-one
CID 46278125
2-[(1R)-1-(3,4-dimethoxyphenyl)-3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-3H-isoindol-1-one
CID 92723016
sodium 3-(3-ethoxy-4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoate
CID 67585552
3-(3,4-dimethoxyphenyl)-N-(2-ethylphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 46278103
(3R)-3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)-N-(2-phenylethyl)propanamide
CID 92691059
(3S)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanoic acid
CID 92661058
(3S)-N-(2,5-dimethoxyphenyl)-3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 92690856
N-(4-acetylphenyl)-3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 46278167
ethyl 2-[[(3R)-3-(4-ethoxy-3-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoyl]amino]acetate
CID 92723066
2-aminobutanedioic acid;3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 10254262

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-hydroxy-4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoate?
The IUPAC name of methyl 3-(3-hydroxy-4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoate (CID 142079526) is methyl 3-(3-hydroxy-4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoate.
What is the SMILES notation for methyl 3-(3-hydroxy-4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoate?
The canonical SMILES for methyl 3-(3-hydroxy-4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoate is COC(=O)CC(c1ccc(OC)c(O)c1)N1Cc2ccccc2C1=O.
What is the InChIKey of methyl 3-(3-hydroxy-4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoate?
The InChIKey is AUUWOXADAGQSRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO5/c1-24-17-8-7-12(9-16(17)21)15(10-18(22)25-2)20-11-13-5-3-4-6-14(13)19(20)23/h3-9,15,21H,10-11H2,1-2H3.
What are the key properties of methyl 3-(3-hydroxy-4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoate?
methyl 3-(3-hydroxy-4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoate has a molecular weight of 341.36 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-hydroxy-4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoate is sourced from PubChem (CID 142079526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).