[2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropyl] 3-methoxybenzoate

C25H23NO4 — CID 4602811

IUPAC[2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropyl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)OCC(Cc2ccccc2)N2Cc3ccccc3C2=O)c1
InChIInChI=1S/C25H23NO4/c1-29-22-12-7-11-19(15-22)25(28)30-17-21(14-18-8-3-2-4-9-18)26-16-20-10-5-6-13-23(20)24(26)27/h2-13,15,21H,14,16-17H2,1H3
InChIKeySQHYSJJBSVUNKM-UHFFFAOYSA-N
MW401.46 g/mol
LogP4.12
Rot. Bonds7

About [2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropyl] 3-methoxybenzoate

[2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropyl] 3-methoxybenzoate (PubChem CID 4602811) has the molecular formula C25H23NO4 and a molecular weight of 401.46 g/mol. Its IUPAC name is [2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropyl] 3-methoxybenzoate.

Molecular Properties

Compound Name[2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropyl] 3-methoxybenzoate
PubChem CID4602811
Molecular FormulaC25H23NO4
Molecular Weight401.46 g/mol
Exact Mass401.16
IUPAC Name[2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropyl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)OCC(Cc2ccccc2)N2Cc3ccccc3C2=O)c1
InChIInChI=1S/C25H23NO4/c1-29-22-12-7-11-19(15-22)25(28)30-17-21(14-18-8-3-2-4-9-18)26-16-20-10-5-6-13-23(20)24(26)27/h2-13,15,21H,14,16-17H2,1H3
InChIKeySQHYSJJBSVUNKM-UHFFFAOYSA-N
XLogP4.12
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[(3-methoxyphenyl)methyl]-2-(3-oxo-1H-isoindol-2-yl)propanamide
CID 92688907
(2S)-N-(2,4-dimethoxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide
CID 20862776
(2S)-N-[2-(2,5-dimethoxyphenyl)ethyl]-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide
CID 92688621
(2S)-N-(3-methoxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)propanamide
CID 92688866
2-(3-oxo-1H-isoindol-2-yl)-N-(3-phenoxyphenyl)-3-phenylpropanamide
CID 56933248
[2-(3-methoxyphenyl)-2-oxoethyl] (2S)-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanoate
CID 124723841
methyl (2R)-3-(4-hydroxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)propanoate
CID 7086124
ethyl 3-[[[(2S)-4-methylsulfanyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]amino]methyl]benzoate
CID 20862811
2-(1-oxo-3,4-dihydroisoquinolin-2-yl)-3-phenylpropanoic acid
CID 141059879
(2R)-2-(3-oxo-1H-isoindol-2-yl)-3-phenyl-N-(3,4,5-trimethoxyphenyl)propanamide
CID 92688547
(2R)-N-(3-methoxyphenyl)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide
CID 92688682
N-[(3-methoxyphenyl)methyl]-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide
CID 46278277

Frequently Asked Questions

What is the IUPAC name of [2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropyl] 3-methoxybenzoate?
The IUPAC name of [2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropyl] 3-methoxybenzoate (CID 4602811) is [2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropyl] 3-methoxybenzoate.
What is the SMILES notation for [2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropyl] 3-methoxybenzoate?
The canonical SMILES for [2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropyl] 3-methoxybenzoate is COc1cccc(C(=O)OCC(Cc2ccccc2)N2Cc3ccccc3C2=O)c1.
What is the InChIKey of [2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropyl] 3-methoxybenzoate?
The InChIKey is SQHYSJJBSVUNKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO4/c1-29-22-12-7-11-19(15-22)25(28)30-17-21(14-18-8-3-2-4-9-18)26-16-20-10-5-6-13-23(20)24(26)27/h2-13,15,21H,14,16-17H2,1H3.
What are the key properties of [2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropyl] 3-methoxybenzoate?
[2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropyl] 3-methoxybenzoate has a molecular weight of 401.46 g/mol, XLogP of 4.12, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropyl] 3-methoxybenzoate is sourced from PubChem (CID 4602811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).