tert-butyl (E)-3-hydroxy-2-[3-(3-phenylprop-2-enoylimino)isoindol-1-yl]but-2-enoate

C25H24N2O4 — CID 135625508

IUPACtert-butyl (E)-3-hydroxy-2-[3-(3-phenylprop-2-enoylimino)isoindol-1-yl]but-2-enoate
SMILESC/C(O)=C(\C(=O)OC(C)(C)C)C1=N/C(=N\C(=O)C=Cc2ccccc2)c2ccccc21
InChIInChI=1S/C25H24N2O4/c1-16(28)21(24(30)31-25(2,3)4)22-18-12-8-9-13-19(18)23(27-22)26-20(29)15-14-17-10-6-5-7-11-17/h5-15,28H,1-4H3/b15-14?,21-16+,26-23-
InChIKeyAEGYVICOTWWLQA-YWOKFFCRSA-N
MW416.48 g/mol
LogP4.65
Rot. Bonds4

About tert-butyl (E)-3-hydroxy-2-[3-(3-phenylprop-2-enoylimino)isoindol-1-yl]but-2-enoate

tert-butyl (E)-3-hydroxy-2-[3-(3-phenylprop-2-enoylimino)isoindol-1-yl]but-2-enoate (PubChem CID 135625508) has the molecular formula C25H24N2O4 and a molecular weight of 416.48 g/mol. Its IUPAC name is tert-butyl (E)-3-hydroxy-2-[3-(3-phenylprop-2-enoylimino)isoindol-1-yl]but-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-hydroxy-2-[3-(3-phenylprop-2-enoylimino)isoindol-1-yl]but-2-enoate
PubChem CID135625508
Molecular FormulaC25H24N2O4
Molecular Weight416.48 g/mol
Exact Mass416.17
IUPAC Nametert-butyl (E)-3-hydroxy-2-[3-(3-phenylprop-2-enoylimino)isoindol-1-yl]but-2-enoate
SMILESC/C(O)=C(\C(=O)OC(C)(C)C)C1=N/C(=N\C(=O)C=Cc2ccccc2)c2ccccc21
InChIInChI=1S/C25H24N2O4/c1-16(28)21(24(30)31-25(2,3)4)22-18-12-8-9-13-19(18)23(27-22)26-20(29)15-14-17-10-6-5-7-11-17/h5-15,28H,1-4H3/b15-14?,21-16+,26-23-
InChIKeyAEGYVICOTWWLQA-YWOKFFCRSA-N
XLogP4.65
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (E)-3-hydroxy-2-[3-[(E)-3-phenylprop-2-enoyl]iminoisoindol-1-yl]but-2-enoate
CID 135535426
methyl (E)-3-hydroxy-2-[3-[(E)-3-phenylprop-2-enoyl]iminoisoindol-1-yl]but-2-enoate
CID 135535386
tert-butyl (E)-2-[3-(furan-2-carbonylimino)isoindol-1-yl]-3-hydroxybut-2-enoate
CID 135417016
tert-butyl 2,3-dimethyl-5-phenylpenta-2,4-dienoate
CID 174057305
methyl (Z)-3-hydroxy-2-[3-(pyridine-3-carbonylimino)isoindol-1-yl]but-2-enoate
CID 135938648
tert-butyl (2E,4E)-3-methyl-5-phenylpenta-2,4-dienoate
CID 134982649
2-[2-(3-phenylprop-2-enoyloxy)propan-2-yldiazenyl]propan-2-yl 3-phenylprop-2-enoate
CID 139630857
tert-butyl 2-methylidene-4-phenylbut-3-enoate;4-ethenylphenol
CID 87493330
tert-butyl N-(3-phenylprop-2-enoyl)carbamate
CID 123902044
2-piperidin-4-ylpropan-2-yl (E)-3-phenylprop-2-enoate
CID 155075699
(E)-3-phenyl-N-(triphenyl-λ5-phosphanylidene)prop-2-enamide
CID 134920511
(4E)-1,5-diphenylpenta-1,4-dien-3-one;propan-2-one
CID 158678637

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-hydroxy-2-[3-(3-phenylprop-2-enoylimino)isoindol-1-yl]but-2-enoate?
The IUPAC name of tert-butyl (E)-3-hydroxy-2-[3-(3-phenylprop-2-enoylimino)isoindol-1-yl]but-2-enoate (CID 135625508) is tert-butyl (E)-3-hydroxy-2-[3-(3-phenylprop-2-enoylimino)isoindol-1-yl]but-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-hydroxy-2-[3-(3-phenylprop-2-enoylimino)isoindol-1-yl]but-2-enoate?
The canonical SMILES for tert-butyl (E)-3-hydroxy-2-[3-(3-phenylprop-2-enoylimino)isoindol-1-yl]but-2-enoate is C/C(O)=C(\C(=O)OC(C)(C)C)C1=N/C(=N\C(=O)C=Cc2ccccc2)c2ccccc21.
What is the InChIKey of tert-butyl (E)-3-hydroxy-2-[3-(3-phenylprop-2-enoylimino)isoindol-1-yl]but-2-enoate?
The InChIKey is AEGYVICOTWWLQA-YWOKFFCRSA-N. The full InChI is InChI=1S/C25H24N2O4/c1-16(28)21(24(30)31-25(2,3)4)22-18-12-8-9-13-19(18)23(27-22)26-20(29)15-14-17-10-6-5-7-11-17/h5-15,28H,1-4H3/b15-14?,21-16+,26-23-.
What are the key properties of tert-butyl (E)-3-hydroxy-2-[3-(3-phenylprop-2-enoylimino)isoindol-1-yl]but-2-enoate?
tert-butyl (E)-3-hydroxy-2-[3-(3-phenylprop-2-enoylimino)isoindol-1-yl]but-2-enoate has a molecular weight of 416.48 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-hydroxy-2-[3-(3-phenylprop-2-enoylimino)isoindol-1-yl]but-2-enoate is sourced from PubChem (CID 135625508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).