2-(1,3-dioxo-2-benzofuran-5-yl)ethyl 2-methylprop-2-enoate

C14H12O5 — CID 170165738

IUPAC2-(1,3-dioxo-2-benzofuran-5-yl)ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCc1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C14H12O5/c1-8(2)12(15)18-6-5-9-3-4-10-11(7-9)14(17)19-13(10)16/h3-4,7H,1,5-6H2,2H3
InChIKeyLGSWENDFTWJOMD-UHFFFAOYSA-N
MW260.25 g/mol
LogP1.66
Rot. Bonds4

About 2-(1,3-dioxo-2-benzofuran-5-yl)ethyl 2-methylprop-2-enoate

2-(1,3-dioxo-2-benzofuran-5-yl)ethyl 2-methylprop-2-enoate (PubChem CID 170165738) has the molecular formula C14H12O5 and a molecular weight of 260.25 g/mol. Its IUPAC name is 2-(1,3-dioxo-2-benzofuran-5-yl)ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-(1,3-dioxo-2-benzofuran-5-yl)ethyl 2-methylprop-2-enoate
PubChem CID170165738
Molecular FormulaC14H12O5
Molecular Weight260.25 g/mol
Exact Mass260.07
IUPAC Name2-(1,3-dioxo-2-benzofuran-5-yl)ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCc1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C14H12O5/c1-8(2)12(15)18-6-5-9-3-4-10-11(7-9)14(17)19-13(10)16/h3-4,7H,1,5-6H2,2H3
InChIKeyLGSWENDFTWJOMD-UHFFFAOYSA-N
XLogP1.66
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 51.66
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 2-(1,3-dioxo-2-benzofuran-5-yl)ethyl 2-methylprop-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

2-(1,3-dioxo-2-benzofuran-5-yl)ethyl acetate
CID 175552750
5-O-methyl 6-O-[2-(2-methylprop-2-enoyloxy)ethyl] 1,3-dioxo-2-benzofuran-5,6-dicarboxylate
CID 118282780
2-[3,4-bis(sulfanyl)phenyl]ethyl 2-methylprop-2-enoate
CID 129175213
methyl 6-[2-(2-methylprop-2-enoyloxy)ethoxymethyl]-1,3-dioxo-2-benzofuran-5-carboxylate
CID 134469721
2-O-[2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxypropyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] benzene-1,2-dicarboxylate
CID 152987578
2-(4-formylphenyl)ethyl 2-methylprop-2-enoate
CID 132521284
2-[4-(benzotriazol-2-yl)-3-hydroxyphenyl]ethyl 2-methylprop-2-enoate
CID 22723737
2-(2-hydroxybenzotriazol-5-yl)ethyl 2-methylprop-2-enoate
CID 139707339
3-(3-chlorophenyl)propyl 2-methylprop-2-enoate
CID 163407359
2-(4-hydroxy-3,5-dimethylphenyl)ethyl 2-methylprop-2-enoate
CID 67989846
CID 175978198
CID 175978198
2-[4-(diethylamino)phenyl]ethyl 2-methylprop-2-enoate
CID 150471657

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxo-2-benzofuran-5-yl)ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-(1,3-dioxo-2-benzofuran-5-yl)ethyl 2-methylprop-2-enoate (CID 170165738) is 2-(1,3-dioxo-2-benzofuran-5-yl)ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-(1,3-dioxo-2-benzofuran-5-yl)ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-(1,3-dioxo-2-benzofuran-5-yl)ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCc1ccc2c(c1)C(=O)OC2=O.
What is the InChIKey of 2-(1,3-dioxo-2-benzofuran-5-yl)ethyl 2-methylprop-2-enoate?
The InChIKey is LGSWENDFTWJOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O5/c1-8(2)12(15)18-6-5-9-3-4-10-11(7-9)14(17)19-13(10)16/h3-4,7H,1,5-6H2,2H3.
What are the key properties of 2-(1,3-dioxo-2-benzofuran-5-yl)ethyl 2-methylprop-2-enoate?
2-(1,3-dioxo-2-benzofuran-5-yl)ethyl 2-methylprop-2-enoate has a molecular weight of 260.25 g/mol, XLogP of 1.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxo-2-benzofuran-5-yl)ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 170165738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).