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

C15H15NO4 — CID 131730024

IUPACethyl (E)-4-(1,3-dioxoisoindol-2-yl)pent-2-enoate
SMILESCCOC(=O)/C=C/C(C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H15NO4/c1-3-20-13(17)9-8-10(2)16-14(18)11-6-4-5-7-12(11)15(16)19/h4-10H,3H2,1-2H3/b9-8+
InChIKeyZCVDUPJLQBTDGK-CMDGGOBGSA-N
MW273.29 g/mol
LogP1.79
Rot. Bonds4

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

ethyl (E)-4-(1,3-dioxoisoindol-2-yl)pent-2-enoate (PubChem CID 131730024) has the molecular formula C15H15NO4 and a molecular weight of 273.29 g/mol. Its IUPAC name is ethyl (E)-4-(1,3-dioxoisoindol-2-yl)pent-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(1,3-dioxoisoindol-2-yl)pent-2-enoate
PubChem CID131730024
Molecular FormulaC15H15NO4
Molecular Weight273.29 g/mol
Exact Mass273.10
IUPAC Nameethyl (E)-4-(1,3-dioxoisoindol-2-yl)pent-2-enoate
SMILESCCOC(=O)/C=C/C(C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H15NO4/c1-3-20-13(17)9-8-10(2)16-14(18)11-6-4-5-7-12(11)15(16)19/h4-10H,3H2,1-2H3/b9-8+
InChIKeyZCVDUPJLQBTDGK-CMDGGOBGSA-N
XLogP1.79
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (E)-4-(1,3-dioxoisoindol-2-yl)pent-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (E)-4-(1,3-dioxoisoindol-2-yl)oxybut-2-enoate
CID 131247502
ethyl (E)-3-[1-(1,3-dioxoisoindol-2-yl)cyclopropyl]prop-2-enoate
CID 162351471
[(E)-3-ethoxy-3-oxoprop-1-enyl]-triphenylphosphanium
CID 59950522
ethyl 2-(1,3-dioxoisoindol-2-yl)-3-phenylbutanoate
CID 135006822
ethyl 2-(1,3-dioxoisoindol-2-yl)-3,3,3-trifluoropropanoate
CID 53378073
anthracene-9,10-dione;ethyl prop-2-enoate
CID 70637632
ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 830179
ethyl (E)-6-bromo-4-phenylhex-2-enoate
CID 102293722
ethyl (E,4S)-4-anilino-5-methylhex-2-enoate
CID 177465792
ethyl 3-(1,4-dioxonaphthalen-2-yl)prop-2-enoate
CID 71425400
ethyl (Z,4R)-4-methyl-5-phenylmethoxypent-2-enoate
CID 11253675
ethyl 3-(1,3-dioxoisoindol-2-yl)-3-(4-methylphenyl)propanoate
CID 46253541

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-(1,3-dioxoisoindol-2-yl)pent-2-enoate?
The IUPAC name of ethyl (E)-4-(1,3-dioxoisoindol-2-yl)pent-2-enoate (CID 131730024) is ethyl (E)-4-(1,3-dioxoisoindol-2-yl)pent-2-enoate.
What is the SMILES notation for ethyl (E)-4-(1,3-dioxoisoindol-2-yl)pent-2-enoate?
The canonical SMILES for ethyl (E)-4-(1,3-dioxoisoindol-2-yl)pent-2-enoate is CCOC(=O)/C=C/C(C)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of ethyl (E)-4-(1,3-dioxoisoindol-2-yl)pent-2-enoate?
The InChIKey is ZCVDUPJLQBTDGK-CMDGGOBGSA-N. The full InChI is InChI=1S/C15H15NO4/c1-3-20-13(17)9-8-10(2)16-14(18)11-6-4-5-7-12(11)15(16)19/h4-10H,3H2,1-2H3/b9-8+.
What are the key properties of ethyl (E)-4-(1,3-dioxoisoindol-2-yl)pent-2-enoate?
ethyl (E)-4-(1,3-dioxoisoindol-2-yl)pent-2-enoate has a molecular weight of 273.29 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(1,3-dioxoisoindol-2-yl)pent-2-enoate is sourced from PubChem (CID 131730024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).