methyl 3-(7-amino-3-oxo-1H-isoindol-2-yl)-3-(4-methoxyphenyl)propanoate

C19H20N2O4 — CID 21250925

IUPACmethyl 3-(7-amino-3-oxo-1H-isoindol-2-yl)-3-(4-methoxyphenyl)propanoate
SMILESCOC(=O)CC(c1ccc(OC)cc1)N1Cc2c(N)cccc2C1=O
InChIInChI=1S/C19H20N2O4/c1-24-13-8-6-12(7-9-13)17(10-18(22)25-2)21-11-15-14(19(21)23)4-3-5-16(15)20/h3-9,17H,10-11,20H2,1-2H3
InChIKeyUIFSOQRNLULOSA-UHFFFAOYSA-N
MW340.38 g/mol
LogP2.54
Rot. Bonds5

About methyl 3-(7-amino-3-oxo-1H-isoindol-2-yl)-3-(4-methoxyphenyl)propanoate

methyl 3-(7-amino-3-oxo-1H-isoindol-2-yl)-3-(4-methoxyphenyl)propanoate (PubChem CID 21250925) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is methyl 3-(7-amino-3-oxo-1H-isoindol-2-yl)-3-(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-(7-amino-3-oxo-1H-isoindol-2-yl)-3-(4-methoxyphenyl)propanoate
PubChem CID21250925
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Namemethyl 3-(7-amino-3-oxo-1H-isoindol-2-yl)-3-(4-methoxyphenyl)propanoate
SMILESCOC(=O)CC(c1ccc(OC)cc1)N1Cc2c(N)cccc2C1=O
InChIInChI=1S/C19H20N2O4/c1-24-13-8-6-12(7-9-13)17(10-18(22)25-2)21-11-15-14(19(21)23)4-3-5-16(15)20/h3-9,17H,10-11,20H2,1-2H3
InChIKeyUIFSOQRNLULOSA-UHFFFAOYSA-N
XLogP2.54
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[[3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoyl]amino] acetate
CID 87748558
2-[[3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoyl]amino]acetic acid
CID 69217122
N-(3-methoxyphenyl)-3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 46277871
methyl 4-[[3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoyl]amino]benzoate
CID 46277925
3-(4-fluorophenyl)-N-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 46277936
4-amino-2-(1-methoxypropan-2-yl)-3H-isoindol-1-one
CID 67972939
3-(4-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 46277908
(3S)-N-(2,5-dimethoxyphenyl)-3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 92690856
[4-[(1S)-3-methoxy-3-oxo-1-(3-oxo-1H-isoindol-2-yl)propyl]phenyl] furan-2-carboxylate
CID 1489299
N-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 46277875
N-(3,4-dimethylphenyl)-3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 46277902
2-[1-(4-methoxyphenyl)-3-oxo-3-piperidin-1-ylpropyl]-3H-isoindol-1-one
CID 46277897

Frequently Asked Questions

What is the IUPAC name of methyl 3-(7-amino-3-oxo-1H-isoindol-2-yl)-3-(4-methoxyphenyl)propanoate?
The IUPAC name of methyl 3-(7-amino-3-oxo-1H-isoindol-2-yl)-3-(4-methoxyphenyl)propanoate (CID 21250925) is methyl 3-(7-amino-3-oxo-1H-isoindol-2-yl)-3-(4-methoxyphenyl)propanoate.
What is the SMILES notation for methyl 3-(7-amino-3-oxo-1H-isoindol-2-yl)-3-(4-methoxyphenyl)propanoate?
The canonical SMILES for methyl 3-(7-amino-3-oxo-1H-isoindol-2-yl)-3-(4-methoxyphenyl)propanoate is COC(=O)CC(c1ccc(OC)cc1)N1Cc2c(N)cccc2C1=O.
What is the InChIKey of methyl 3-(7-amino-3-oxo-1H-isoindol-2-yl)-3-(4-methoxyphenyl)propanoate?
The InChIKey is UIFSOQRNLULOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4/c1-24-13-8-6-12(7-9-13)17(10-18(22)25-2)21-11-15-14(19(21)23)4-3-5-16(15)20/h3-9,17H,10-11,20H2,1-2H3.
What are the key properties of methyl 3-(7-amino-3-oxo-1H-isoindol-2-yl)-3-(4-methoxyphenyl)propanoate?
methyl 3-(7-amino-3-oxo-1H-isoindol-2-yl)-3-(4-methoxyphenyl)propanoate has a molecular weight of 340.38 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(7-amino-3-oxo-1H-isoindol-2-yl)-3-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 21250925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).