tert-butyl 2-[4-(5-benzyl-3-oxo-1H-isoindol-2-yl)phenyl]propanoate

C28H29NO3 — CID 159897298

IUPACtert-butyl 2-[4-(5-benzyl-3-oxo-1H-isoindol-2-yl)phenyl]propanoate
SMILESCC(C(=O)OC(C)(C)C)c1ccc(N2Cc3ccc(Cc4ccccc4)cc3C2=O)cc1
InChIInChI=1S/C28H29NO3/c1-19(27(31)32-28(2,3)4)22-12-14-24(15-13-22)29-18-23-11-10-21(17-25(23)26(29)30)16-20-8-6-5-7-9-20/h5-15,17,19H,16,18H2,1-4H3
InChIKeyNVMSQYNXEWFEKR-UHFFFAOYSA-N
MW427.54 g/mol
LogP5.88
Rot. Bonds5

About tert-butyl 2-[4-(5-benzyl-3-oxo-1H-isoindol-2-yl)phenyl]propanoate

tert-butyl 2-[4-(5-benzyl-3-oxo-1H-isoindol-2-yl)phenyl]propanoate (PubChem CID 159897298) has the molecular formula C28H29NO3 and a molecular weight of 427.54 g/mol. Its IUPAC name is tert-butyl 2-[4-(5-benzyl-3-oxo-1H-isoindol-2-yl)phenyl]propanoate.

Molecular Properties

Compound Nametert-butyl 2-[4-(5-benzyl-3-oxo-1H-isoindol-2-yl)phenyl]propanoate
PubChem CID159897298
Molecular FormulaC28H29NO3
Molecular Weight427.54 g/mol
Exact Mass427.21
IUPAC Nametert-butyl 2-[4-(5-benzyl-3-oxo-1H-isoindol-2-yl)phenyl]propanoate
SMILESCC(C(=O)OC(C)(C)C)c1ccc(N2Cc3ccc(Cc4ccccc4)cc3C2=O)cc1
InChIInChI=1S/C28H29NO3/c1-19(27(31)32-28(2,3)4)22-12-14-24(15-13-22)29-18-23-11-10-21(17-25(23)26(29)30)16-20-8-6-5-7-9-20/h5-15,17,19H,16,18H2,1-4H3
InChIKeyNVMSQYNXEWFEKR-UHFFFAOYSA-N
XLogP5.88
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.54
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-[4-[3-oxo-5-[(Z)-prop-1-enyl]-1H-isoindol-2-yl]phenyl]propanoate;ethane
CID 143544823
tert-butyl 2-[4-(5-bromo-3-oxo-1H-isoindol-2-yl)phenyl]propanoate;tert-butyl 2-[4-(3-oxo-5-prop-1-enyl-1H-isoindol-2-yl)phenyl]propanoate;[(Z)-prop-1-enyl]boronic acid
CID 159380281
tert-butyl (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[3-oxo-6-[(4-phenylphenyl)methyl]-1H-isoindol-2-yl]butanoate
CID 58412801
2-[4-[1-hydroxy-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]phenyl]-6-(4-methylphenyl)-3H-isoindol-1-one
CID 143544825
N-(benzenesulfonyl)-2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanamide
CID 24757472
tert-butyl 2-[4-[(6E,9E)-6-anilino-3-oxo-5,8-dihydro-1H-cycloocta[c]pyrrol-2-yl]phenyl]propanoate;ethane;methanol;methoxymethane
CID 143544659
tert-butyl (2R,3S)-3-(2-aminoethoxy)-2-hydroxy-4-(2-methyl-3-oxo-1H-isoindol-5-yl)butanoate
CID 118501222
tert-butyl (2R)-2-(4-aminophenyl)propanoate
CID 177349025
tert-butyl 2-(5-bromo-3-oxo-1H-isoindol-2-yl)butanoate
CID 170061360
2-(4-ethoxyphenyl)-3-oxo-1H-isoindole-5-carboxylic acid
CID 20854774
nitric acid;2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]butanoic acid
CID 56652366
tert-butyl 2-(4-chlorophenyl)propanoate
CID 22592402

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(5-benzyl-3-oxo-1H-isoindol-2-yl)phenyl]propanoate?
The IUPAC name of tert-butyl 2-[4-(5-benzyl-3-oxo-1H-isoindol-2-yl)phenyl]propanoate (CID 159897298) is tert-butyl 2-[4-(5-benzyl-3-oxo-1H-isoindol-2-yl)phenyl]propanoate.
What is the SMILES notation for tert-butyl 2-[4-(5-benzyl-3-oxo-1H-isoindol-2-yl)phenyl]propanoate?
The canonical SMILES for tert-butyl 2-[4-(5-benzyl-3-oxo-1H-isoindol-2-yl)phenyl]propanoate is CC(C(=O)OC(C)(C)C)c1ccc(N2Cc3ccc(Cc4ccccc4)cc3C2=O)cc1.
What is the InChIKey of tert-butyl 2-[4-(5-benzyl-3-oxo-1H-isoindol-2-yl)phenyl]propanoate?
The InChIKey is NVMSQYNXEWFEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO3/c1-19(27(31)32-28(2,3)4)22-12-14-24(15-13-22)29-18-23-11-10-21(17-25(23)26(29)30)16-20-8-6-5-7-9-20/h5-15,17,19H,16,18H2,1-4H3.
What are the key properties of tert-butyl 2-[4-(5-benzyl-3-oxo-1H-isoindol-2-yl)phenyl]propanoate?
tert-butyl 2-[4-(5-benzyl-3-oxo-1H-isoindol-2-yl)phenyl]propanoate has a molecular weight of 427.54 g/mol, XLogP of 5.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(5-benzyl-3-oxo-1H-isoindol-2-yl)phenyl]propanoate is sourced from PubChem (CID 159897298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).