methyl 4-[[3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoyl]amino]benzoate

C26H24N2O5 — CID 46277925

IUPACmethyl 4-[[3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CC(c2ccc(OC)cc2)N2Cc3ccccc3C2=O)cc1
InChIInChI=1S/C26H24N2O5/c1-32-21-13-9-17(10-14-21)23(28-16-19-5-3-4-6-22(19)25(28)30)15-24(29)27-20-11-7-18(8-12-20)26(31)33-2/h3-14,23H,15-16H2,1-2H3,(H,27,29)
InChIKeySEAYZKOQFYJVBJ-UHFFFAOYSA-N
MW444.49 g/mol
LogP4.21
Rot. Bonds7

About methyl 4-[[3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoyl]amino]benzoate

methyl 4-[[3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoyl]amino]benzoate (PubChem CID 46277925) has the molecular formula C26H24N2O5 and a molecular weight of 444.49 g/mol. Its IUPAC name is methyl 4-[[3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoyl]amino]benzoate
PubChem CID46277925
Molecular FormulaC26H24N2O5
Molecular Weight444.49 g/mol
Exact Mass444.17
IUPAC Namemethyl 4-[[3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CC(c2ccc(OC)cc2)N2Cc3ccccc3C2=O)cc1
InChIInChI=1S/C26H24N2O5/c1-32-21-13-9-17(10-14-21)23(28-16-19-5-3-4-6-22(19)25(28)30)15-24(29)27-20-11-7-18(8-12-20)26(31)33-2/h3-14,23H,15-16H2,1-2H3,(H,27,29)
InChIKeySEAYZKOQFYJVBJ-UHFFFAOYSA-N
XLogP4.21
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoyl]amino]benzoate with MolForge

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Related Compounds

3-(4-fluorophenyl)-N-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 46277936
(3S)-3-(4-methoxyphenyl)-N-(4-nitrophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 92706304
N-(3,4-dimethylphenyl)-3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 46277902
N-(3-methoxyphenyl)-3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 46277871
(3R)-N-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 92690871
(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
2-[[3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoyl]amino]acetic acid
CID 69217122
[[3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoyl]amino] acetate
CID 87748558
(3S)-3-(4-methoxyphenyl)-N-(3-nitrophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 92690848
(3R)-3-(3,4-dimethoxyphenyl)-N-(4-ethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 92691037
(3R)-N-(2,5-dichlorophenyl)-3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 92706311

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoyl]amino]benzoate?
The IUPAC name of methyl 4-[[3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoyl]amino]benzoate (CID 46277925) is methyl 4-[[3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoyl]amino]benzoate?
The canonical SMILES for methyl 4-[[3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CC(c2ccc(OC)cc2)N2Cc3ccccc3C2=O)cc1.
What is the InChIKey of methyl 4-[[3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoyl]amino]benzoate?
The InChIKey is SEAYZKOQFYJVBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O5/c1-32-21-13-9-17(10-14-21)23(28-16-19-5-3-4-6-22(19)25(28)30)15-24(29)27-20-11-7-18(8-12-20)26(31)33-2/h3-14,23H,15-16H2,1-2H3,(H,27,29).
What are the key properties of methyl 4-[[3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoyl]amino]benzoate?
methyl 4-[[3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoyl]amino]benzoate has a molecular weight of 444.49 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoyl]amino]benzoate is sourced from PubChem (CID 46277925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).