ethyl 3-(1,3-dioxoisoindol-5-yl)prop-2-enoate

C13H11NO4 — CID 169480926

IUPACethyl 3-(1,3-dioxoisoindol-5-yl)prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc2c(c1)C(=O)NC2=O
InChIInChI=1S/C13H11NO4/c1-2-18-11(15)6-4-8-3-5-9-10(7-8)13(17)14-12(9)16/h3-7H,2H2,1H3,(H,14,16,17)
InChIKeyFNGRVLRWDSGUIG-UHFFFAOYSA-N
MW245.23 g/mol
LogP1.15
Rot. Bonds3

About ethyl 3-(1,3-dioxoisoindol-5-yl)prop-2-enoate

ethyl 3-(1,3-dioxoisoindol-5-yl)prop-2-enoate (PubChem CID 169480926) has the molecular formula C13H11NO4 and a molecular weight of 245.23 g/mol. Its IUPAC name is ethyl 3-(1,3-dioxoisoindol-5-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(1,3-dioxoisoindol-5-yl)prop-2-enoate
PubChem CID169480926
Molecular FormulaC13H11NO4
Molecular Weight245.23 g/mol
Exact Mass245.07
IUPAC Nameethyl 3-(1,3-dioxoisoindol-5-yl)prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc2c(c1)C(=O)NC2=O
InChIInChI=1S/C13H11NO4/c1-2-18-11(15)6-4-8-3-5-9-10(7-8)13(17)14-12(9)16/h3-7H,2H2,1H3,(H,14,16,17)
InChIKeyFNGRVLRWDSGUIG-UHFFFAOYSA-N
XLogP1.15
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 51.15
H-Bond Donors ≤ 51
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 3-(1,3-dioxoisoindol-5-yl)prop-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)-3-[3-[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl]-4-methoxyphenyl]prop-2-enoate
CID 23242190
ethyl 3-(7-bromobiphenylen-2-yl)prop-2-enoate
CID 54346207
ethyl 3-(3,4-diaminophenyl)prop-2-enoate
CID 169480115
methyl 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-methoxycarbonylphenyl]benzoate
CID 10528197
ethyl 3-(3-hydroxy-4-methylphenyl)prop-2-enoate
CID 169480077
ethyl 3-[3-amino-4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 2749811
ethyl (E)-3-(3-formyl-4-hydroxyphenyl)prop-2-enoate
CID 10775274
ethyl 3-(6-hydroxynaphthalen-2-yl)prop-2-enoate
CID 131876701
ethyl 3-(7-fluoro-9,10-dihydrophenanthren-2-yl)prop-2-enoate
CID 54234505
ethyl (E)-3-(3-formylphenyl)prop-2-enoate
CID 11310219
ethyl (E)-3-(3,5-dihydroxyphenyl)prop-2-enoate
CID 131872620
N-[3-(1,3-dioxoisoindol-5-yl)prop-2-enyl]acetamide
CID 169466209

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1,3-dioxoisoindol-5-yl)prop-2-enoate?
The IUPAC name of ethyl 3-(1,3-dioxoisoindol-5-yl)prop-2-enoate (CID 169480926) is ethyl 3-(1,3-dioxoisoindol-5-yl)prop-2-enoate.
What is the SMILES notation for ethyl 3-(1,3-dioxoisoindol-5-yl)prop-2-enoate?
The canonical SMILES for ethyl 3-(1,3-dioxoisoindol-5-yl)prop-2-enoate is CCOC(=O)C=Cc1ccc2c(c1)C(=O)NC2=O.
What is the InChIKey of ethyl 3-(1,3-dioxoisoindol-5-yl)prop-2-enoate?
The InChIKey is FNGRVLRWDSGUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO4/c1-2-18-11(15)6-4-8-3-5-9-10(7-8)13(17)14-12(9)16/h3-7H,2H2,1H3,(H,14,16,17).
What are the key properties of ethyl 3-(1,3-dioxoisoindol-5-yl)prop-2-enoate?
ethyl 3-(1,3-dioxoisoindol-5-yl)prop-2-enoate has a molecular weight of 245.23 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1,3-dioxoisoindol-5-yl)prop-2-enoate is sourced from PubChem (CID 169480926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).