tert-butyl (E)-2-[3-(furan-2-carbonylimino)isoindol-1-yl]-3-hydroxybut-2-enoate

C21H20N2O5 — CID 135417016

IUPACtert-butyl (E)-2-[3-(furan-2-carbonylimino)isoindol-1-yl]-3-hydroxybut-2-enoate
SMILESC/C(O)=C(\C(=O)OC(C)(C)C)C1=N/C(=N\C(=O)c2ccco2)c2ccccc21
InChIInChI=1S/C21H20N2O5/c1-12(24)16(20(26)28-21(2,3)4)17-13-8-5-6-9-14(13)18(22-17)23-19(25)15-10-7-11-27-15/h5-11,24H,1-4H3/b16-12+,23-18-
InChIKeyDQVIXBDPSFZMMU-STAWSJIISA-N
MW380.40 g/mol
LogP3.84
Rot. Bonds3

About tert-butyl (E)-2-[3-(furan-2-carbonylimino)isoindol-1-yl]-3-hydroxybut-2-enoate

tert-butyl (E)-2-[3-(furan-2-carbonylimino)isoindol-1-yl]-3-hydroxybut-2-enoate (PubChem CID 135417016) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is tert-butyl (E)-2-[3-(furan-2-carbonylimino)isoindol-1-yl]-3-hydroxybut-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-2-[3-(furan-2-carbonylimino)isoindol-1-yl]-3-hydroxybut-2-enoate
PubChem CID135417016
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Nametert-butyl (E)-2-[3-(furan-2-carbonylimino)isoindol-1-yl]-3-hydroxybut-2-enoate
SMILESC/C(O)=C(\C(=O)OC(C)(C)C)C1=N/C(=N\C(=O)c2ccco2)c2ccccc21
InChIInChI=1S/C21H20N2O5/c1-12(24)16(20(26)28-21(2,3)4)17-13-8-5-6-9-14(13)18(22-17)23-19(25)15-10-7-11-27-15/h5-11,24H,1-4H3/b16-12+,23-18-
InChIKeyDQVIXBDPSFZMMU-STAWSJIISA-N
XLogP3.84
TPSA101.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

ethyl (E)-2-[3-(furan-2-carbonylimino)isoindol-1-yl]-3-hydroxybut-2-enoate
CID 135535421
tert-butyl (Z)-3-hydroxy-2-[3-(pyridine-3-carbonylimino)isoindol-1-yl]but-2-enoate
CID 135956237
tert-butyl (E)-3-hydroxy-2-[3-(3-phenylprop-2-enoylimino)isoindol-1-yl]but-2-enoate
CID 135625508
tert-butyl (E)-3-hydroxy-2-[3-[(E)-3-phenylprop-2-enoyl]iminoisoindol-1-yl]but-2-enoate
CID 135535426
tert-butyl 2-(furan-2-yl)-2-oxoacetate
CID 13187906
tert-butyl N-[1-(furan-2-yl)ethylideneamino]carbamate
CID 3874602
tert-butyl 4-(furan-2-carbonyl)piperazine-1-carboxylate
CID 2980350
tert-butyl 2-(furan-2-carbonylamino)acetate
CID 78966369
N-(diphenyl-λ4-sulfanylidene)furan-2-carboxamide
CID 5057066
(Z)-1,3-bis[(2-methylpropan-2-yl)oxy]-3-oxo-2-phenylprop-1-en-1-olate
CID 134125128
tert-butyl (E)-2-methyl-4-phenylbut-2-enoate
CID 10857330
benzyl 2-methylprop-2-enoate;tert-butyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 20574609

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-2-[3-(furan-2-carbonylimino)isoindol-1-yl]-3-hydroxybut-2-enoate?
The IUPAC name of tert-butyl (E)-2-[3-(furan-2-carbonylimino)isoindol-1-yl]-3-hydroxybut-2-enoate (CID 135417016) is tert-butyl (E)-2-[3-(furan-2-carbonylimino)isoindol-1-yl]-3-hydroxybut-2-enoate.
What is the SMILES notation for tert-butyl (E)-2-[3-(furan-2-carbonylimino)isoindol-1-yl]-3-hydroxybut-2-enoate?
The canonical SMILES for tert-butyl (E)-2-[3-(furan-2-carbonylimino)isoindol-1-yl]-3-hydroxybut-2-enoate is C/C(O)=C(\C(=O)OC(C)(C)C)C1=N/C(=N\C(=O)c2ccco2)c2ccccc21.
What is the InChIKey of tert-butyl (E)-2-[3-(furan-2-carbonylimino)isoindol-1-yl]-3-hydroxybut-2-enoate?
The InChIKey is DQVIXBDPSFZMMU-STAWSJIISA-N. The full InChI is InChI=1S/C21H20N2O5/c1-12(24)16(20(26)28-21(2,3)4)17-13-8-5-6-9-14(13)18(22-17)23-19(25)15-10-7-11-27-15/h5-11,24H,1-4H3/b16-12+,23-18-.
What are the key properties of tert-butyl (E)-2-[3-(furan-2-carbonylimino)isoindol-1-yl]-3-hydroxybut-2-enoate?
tert-butyl (E)-2-[3-(furan-2-carbonylimino)isoindol-1-yl]-3-hydroxybut-2-enoate has a molecular weight of 380.40 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-2-[3-(furan-2-carbonylimino)isoindol-1-yl]-3-hydroxybut-2-enoate is sourced from PubChem (CID 135417016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).