methyl 3-(1,3-dioxo-2-benzofuran-5-yl)prop-2-enoate

C12H8O5 — CID 169479515

IUPACmethyl 3-(1,3-dioxo-2-benzofuran-5-yl)prop-2-enoate
SMILESCOC(=O)C=Cc1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C12H8O5/c1-16-10(13)5-3-7-2-4-8-9(6-7)12(15)17-11(8)14/h2-6H,1H3
InChIKeyPVUBDJUVZQJSFF-UHFFFAOYSA-N
MW232.19 g/mol
LogP1.18
Rot. Bonds2

About methyl 3-(1,3-dioxo-2-benzofuran-5-yl)prop-2-enoate

methyl 3-(1,3-dioxo-2-benzofuran-5-yl)prop-2-enoate (PubChem CID 169479515) has the molecular formula C12H8O5 and a molecular weight of 232.19 g/mol. Its IUPAC name is methyl 3-(1,3-dioxo-2-benzofuran-5-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(1,3-dioxo-2-benzofuran-5-yl)prop-2-enoate
PubChem CID169479515
Molecular FormulaC12H8O5
Molecular Weight232.19 g/mol
Exact Mass232.04
IUPAC Namemethyl 3-(1,3-dioxo-2-benzofuran-5-yl)prop-2-enoate
SMILESCOC(=O)C=Cc1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C12H8O5/c1-16-10(13)5-3-7-2-4-8-9(6-7)12(15)17-11(8)14/h2-6H,1H3
InChIKeyPVUBDJUVZQJSFF-UHFFFAOYSA-N
XLogP1.18
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.19
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 3-(1,3-dioxo-2-benzofuran-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

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,3-dioxo-2-benzofuran-5-yl)prop-2-enoate?
The IUPAC name of methyl 3-(1,3-dioxo-2-benzofuran-5-yl)prop-2-enoate (CID 169479515) is methyl 3-(1,3-dioxo-2-benzofuran-5-yl)prop-2-enoate.
What is the SMILES notation for methyl 3-(1,3-dioxo-2-benzofuran-5-yl)prop-2-enoate?
The canonical SMILES for methyl 3-(1,3-dioxo-2-benzofuran-5-yl)prop-2-enoate is COC(=O)C=Cc1ccc2c(c1)C(=O)OC2=O.
What is the InChIKey of methyl 3-(1,3-dioxo-2-benzofuran-5-yl)prop-2-enoate?
The InChIKey is PVUBDJUVZQJSFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8O5/c1-16-10(13)5-3-7-2-4-8-9(6-7)12(15)17-11(8)14/h2-6H,1H3.
What are the key properties of methyl 3-(1,3-dioxo-2-benzofuran-5-yl)prop-2-enoate?
methyl 3-(1,3-dioxo-2-benzofuran-5-yl)prop-2-enoate has a molecular weight of 232.19 g/mol, XLogP of 1.18, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1,3-dioxo-2-benzofuran-5-yl)prop-2-enoate is sourced from PubChem (CID 169479515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).