ethyl (E)-4-(1,3-dioxoisoindol-2-yl)oxybut-2-enoate

C14H13NO5 — CID 131247502

IUPACethyl (E)-4-(1,3-dioxoisoindol-2-yl)oxybut-2-enoate
SMILESCCOC(=O)/C=C/CON1C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H13NO5/c1-2-19-12(16)8-5-9-20-15-13(17)10-6-3-4-7-11(10)14(15)18/h3-8H,2,9H2,1H3/b8-5+
InChIKeyNSTMILPWAWNXCN-VMPITWQZSA-N
MW275.26 g/mol
LogP1.33
Rot. Bonds5

About ethyl (E)-4-(1,3-dioxoisoindol-2-yl)oxybut-2-enoate

ethyl (E)-4-(1,3-dioxoisoindol-2-yl)oxybut-2-enoate (PubChem CID 131247502) has the molecular formula C14H13NO5 and a molecular weight of 275.26 g/mol. Its IUPAC name is ethyl (E)-4-(1,3-dioxoisoindol-2-yl)oxybut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(1,3-dioxoisoindol-2-yl)oxybut-2-enoate
PubChem CID131247502
Molecular FormulaC14H13NO5
Molecular Weight275.26 g/mol
Exact Mass275.08
IUPAC Nameethyl (E)-4-(1,3-dioxoisoindol-2-yl)oxybut-2-enoate
SMILESCCOC(=O)/C=C/CON1C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H13NO5/c1-2-19-12(16)8-5-9-20-15-13(17)10-6-3-4-7-11(10)14(15)18/h3-8H,2,9H2,1H3/b8-5+
InChIKeyNSTMILPWAWNXCN-VMPITWQZSA-N
XLogP1.33
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-pent-2-enoxyisoindole-1,3-dione
CID 59905208
ethyl (E)-4-(1,3-dioxoisoindol-2-yl)pent-2-enoate
CID 131730024
ethyl (E)-3-[1-(1,3-dioxoisoindol-2-yl)cyclopropyl]prop-2-enoate
CID 162351471
ethyl (E)-4-(4-methylphenoxy)but-2-enoate
CID 80545659
ethyl (E)-5-(2-oxo-1-pyridinyl)pent-2-enoate
CID 10104916
ethyl (E)-4-(2-acetylphenoxy)but-2-enoate
CID 117061834
2-(4-oxopentoxy)isoindole-1,3-dione
CID 46910149
ethyl (E)-4-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]but-2-enoate
CID 171060040
ethyl (E)-4-(dibenzylamino)(213C)but-2-enoate
CID 11151051
2-[(E)-3-(4-bromophenyl)prop-2-enoxy]isoindole-1,3-dione
CID 23353082
anthracene-9,10-dione;ethyl prop-2-enoate
CID 70637632
ethyl 4-(4-methoxyphenoxy)but-2-enoate
CID 71364668

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-(1,3-dioxoisoindol-2-yl)oxybut-2-enoate?
The IUPAC name of ethyl (E)-4-(1,3-dioxoisoindol-2-yl)oxybut-2-enoate (CID 131247502) is ethyl (E)-4-(1,3-dioxoisoindol-2-yl)oxybut-2-enoate.
What is the SMILES notation for ethyl (E)-4-(1,3-dioxoisoindol-2-yl)oxybut-2-enoate?
The canonical SMILES for ethyl (E)-4-(1,3-dioxoisoindol-2-yl)oxybut-2-enoate is CCOC(=O)/C=C/CON1C(=O)c2ccccc2C1=O.
What is the InChIKey of ethyl (E)-4-(1,3-dioxoisoindol-2-yl)oxybut-2-enoate?
The InChIKey is NSTMILPWAWNXCN-VMPITWQZSA-N. The full InChI is InChI=1S/C14H13NO5/c1-2-19-12(16)8-5-9-20-15-13(17)10-6-3-4-7-11(10)14(15)18/h3-8H,2,9H2,1H3/b8-5+.
What are the key properties of ethyl (E)-4-(1,3-dioxoisoindol-2-yl)oxybut-2-enoate?
ethyl (E)-4-(1,3-dioxoisoindol-2-yl)oxybut-2-enoate has a molecular weight of 275.26 g/mol, XLogP of 1.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(1,3-dioxoisoindol-2-yl)oxybut-2-enoate is sourced from PubChem (CID 131247502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).