2-O-[2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxypropyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] benzene-1,2-dicarboxylate

C26H22O11 — CID 152987578

IUPAC2-O-[2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxypropyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] benzene-1,2-dicarboxylate
SMILESC=C(C)C(=O)OCCOC(=O)c1ccccc1C(=O)OCC(C)OC(=O)c1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C26H22O11/c1-14(2)21(27)33-10-11-34-23(29)17-6-4-5-7-18(17)24(30)35-13-15(3)36-22(28)16-8-9-19-20(12-16)26(32)37-25(19)31/h4-9,12,15H,1,10-11,13H2,2-3H3
InChIKeyUVPRRARONDWDPQ-UHFFFAOYSA-N
MW510.45 g/mol
LogP2.68
Rot. Bonds10

About 2-O-[2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxypropyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] benzene-1,2-dicarboxylate

2-O-[2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxypropyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] benzene-1,2-dicarboxylate (PubChem CID 152987578) has the molecular formula C26H22O11 and a molecular weight of 510.45 g/mol. Its IUPAC name is 2-O-[2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxypropyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-[2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxypropyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] benzene-1,2-dicarboxylate
PubChem CID152987578
Molecular FormulaC26H22O11
Molecular Weight510.45 g/mol
Exact Mass510.12
IUPAC Name2-O-[2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxypropyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] benzene-1,2-dicarboxylate
SMILESC=C(C)C(=O)OCCOC(=O)c1ccccc1C(=O)OCC(C)OC(=O)c1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C26H22O11/c1-14(2)21(27)33-10-11-34-23(29)17-6-4-5-7-18(17)24(30)35-13-15(3)36-22(28)16-8-9-19-20(12-16)26(32)37-25(19)31/h4-9,12,15H,1,10-11,13H2,2-3H3
InChIKeyUVPRRARONDWDPQ-UHFFFAOYSA-N
XLogP2.68
TPSA148.57 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.45
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-O-methyl 6-O-[2-(2-methylprop-2-enoyloxy)ethyl] 1,3-dioxo-2-benzofuran-5,6-dicarboxylate
CID 118282780
2-(1,3-dioxo-2-benzofuran-5-yl)ethyl 2-methylprop-2-enoate
CID 170165738
[3-acetyloxy-2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxypropyl] 1,3-dioxo-2-benzofuran-5-carboxylate
CID 22949761
2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyethyl 3-methylidene-1-oxo-2-benzofuran-5-carboxylate
CID 146653316
1-O-(3-hydroxypropyl) 2-O-[2-(2-methylprop-2-enoyloxy)ethyl] benzene-1,2-dicarboxylate
CID 151164300
2-O-(2-hydroxypropyl) 1-O-(2-methoxyethyl) benzene-1,2-dicarboxylate;2-methylprop-1-ene
CID 162197928
2-pyridin-2-ylethyl 1,3-dioxo-2-benzofuran-5-carboxylate
CID 147912935
2-(2-methylprop-2-enoyloxy)ethyl 3-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-phenylbenzoate
CID 139527339
methyl 6-[2-(2-methylprop-2-enoyloxy)ethoxymethyl]-1,3-dioxo-2-benzofuran-5-carboxylate
CID 134469721
2-methylpropyl 9-oxofluorene-2-carboxylate
CID 24619322
bis[2-(2-methylprop-2-enoyloxy)ethyl] 2,5-dicarbonochloridoylbenzene-1,4-dicarboxylate
CID 3023460
[(2S)-2-benzoyloxypropyl] benzoate
CID 73416127

Frequently Asked Questions

What is the IUPAC name of 2-O-[2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxypropyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] benzene-1,2-dicarboxylate?
The IUPAC name of 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) is 2-O-[2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxypropyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] benzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-[2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxypropyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] benzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-[2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxypropyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] benzene-1,2-dicarboxylate is C=C(C)C(=O)OCCOC(=O)c1ccccc1C(=O)OCC(C)OC(=O)c1ccc2c(c1)C(=O)OC2=O.
What is the InChIKey of 2-O-[2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxypropyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] benzene-1,2-dicarboxylate?
The InChIKey is UVPRRARONDWDPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22O11/c1-14(2)21(27)33-10-11-34-23(29)17-6-4-5-7-18(17)24(30)35-13-15(3)36-22(28)16-8-9-19-20(12-16)26(32)37-25(19)31/h4-9,12,15H,1,10-11,13H2,2-3H3.
What are the key properties of 2-O-[2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxypropyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] benzene-1,2-dicarboxylate?
2-O-[2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxypropyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] benzene-1,2-dicarboxylate has a molecular weight of 510.45 g/mol, XLogP of 2.68, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxypropyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] benzene-1,2-dicarboxylate is sourced from PubChem (CID 152987578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).