bis[2-(2-methylprop-2-enoyloxy)ethyl] 2,5-dicarbonochloridoylbenzene-1,4-dicarboxylate

C22H20Cl2O10 — CID 3023460

IUPACbis[2-(2-methylprop-2-enoyloxy)ethyl] 2,5-dicarbonochloridoylbenzene-1,4-dicarboxylate
SMILESC=C(C)C(=O)OCCOC(=O)c1cc(C(=O)Cl)c(C(=O)OCCOC(=O)C(=C)C)cc1C(=O)Cl
InChIInChI=1S/C22H20Cl2O10/c1-11(2)19(27)31-5-7-33-21(29)15-9-14(18(24)26)16(10-13(15)17(23)25)22(30)34-8-6-32-20(28)12(3)4/h9-10H,1,3,5-8H2,2,4H3
InChIKeySCQIJALTNRNFIM-UHFFFAOYSA-N
MW515.30 g/mol
LogP3.00
Rot. Bonds12

About bis[2-(2-methylprop-2-enoyloxy)ethyl] 2,5-dicarbonochloridoylbenzene-1,4-dicarboxylate

bis[2-(2-methylprop-2-enoyloxy)ethyl] 2,5-dicarbonochloridoylbenzene-1,4-dicarboxylate (PubChem CID 3023460) has the molecular formula C22H20Cl2O10 and a molecular weight of 515.30 g/mol. Its IUPAC name is bis[2-(2-methylprop-2-enoyloxy)ethyl] 2,5-dicarbonochloridoylbenzene-1,4-dicarboxylate.

Molecular Properties

Compound Namebis[2-(2-methylprop-2-enoyloxy)ethyl] 2,5-dicarbonochloridoylbenzene-1,4-dicarboxylate
PubChem CID3023460
Molecular FormulaC22H20Cl2O10
Molecular Weight515.30 g/mol
Exact Mass514.04
IUPAC Namebis[2-(2-methylprop-2-enoyloxy)ethyl] 2,5-dicarbonochloridoylbenzene-1,4-dicarboxylate
SMILESC=C(C)C(=O)OCCOC(=O)c1cc(C(=O)Cl)c(C(=O)OCCOC(=O)C(=C)C)cc1C(=O)Cl
InChIInChI=1S/C22H20Cl2O10/c1-11(2)19(27)31-5-7-33-21(29)15-9-14(18(24)26)16(10-13(15)17(23)25)22(30)34-8-6-32-20(28)12(3)4/h9-10H,1,3,5-8H2,2,4H3
InChIKeySCQIJALTNRNFIM-UHFFFAOYSA-N
XLogP3.00
TPSA139.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.30
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-methylprop-2-enoyloxy)ethyl 2-carbonochloridoyl-4-[3-carbonochloridoyl-4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenoxy]benzoate
CID 132577709
4,6-bis[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzene-1,3-dicarboxylic acid;2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]-5-[2-(3-oxobut-1-en-2-yloxy)ethoxycarbonyl]terephthalic acid
CID 154824815
1-O-(3-hydroxypropyl) 2-O-[2-(2-methylprop-2-enoyloxy)ethyl] benzene-1,2-dicarboxylate
CID 151164300
5-O-methyl 6-O-[2-(2-methylprop-2-enoyloxy)ethyl] 1,3-dioxo-2-benzofuran-5,6-dicarboxylate
CID 118282780
2-(2-methylprop-2-enoyloxy)ethyl 4-methylbenzoate
CID 20723903
2-(2-methylprop-2-enoyloxy)ethyl 3,5-diaminobenzoate
CID 2306460
3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]-4-[2-(2-methylprop-2-enylperoxy)ethoxycarbonyl]benzoic acid
CID 59672076
ethene;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 173009937
diethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid
CID 159230948
ethane;2-(2-methylprop-2-enoyloxy)ethyl 5-ethyl-2,3-dimethylbenzoate
CID 156721369
3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid
CID 22572510
2-(2-methylprop-2-enoyloxy)ethyl 3,4,5-triiodobenzoate
CID 101240629

Frequently Asked Questions

What is the IUPAC name of bis[2-(2-methylprop-2-enoyloxy)ethyl] 2,5-dicarbonochloridoylbenzene-1,4-dicarboxylate?
The IUPAC name of bis[2-(2-methylprop-2-enoyloxy)ethyl] 2,5-dicarbonochloridoylbenzene-1,4-dicarboxylate (CID 3023460) is bis[2-(2-methylprop-2-enoyloxy)ethyl] 2,5-dicarbonochloridoylbenzene-1,4-dicarboxylate.
What is the SMILES notation for bis[2-(2-methylprop-2-enoyloxy)ethyl] 2,5-dicarbonochloridoylbenzene-1,4-dicarboxylate?
The canonical SMILES for bis[2-(2-methylprop-2-enoyloxy)ethyl] 2,5-dicarbonochloridoylbenzene-1,4-dicarboxylate is C=C(C)C(=O)OCCOC(=O)c1cc(C(=O)Cl)c(C(=O)OCCOC(=O)C(=C)C)cc1C(=O)Cl.
What is the InChIKey of bis[2-(2-methylprop-2-enoyloxy)ethyl] 2,5-dicarbonochloridoylbenzene-1,4-dicarboxylate?
The InChIKey is SCQIJALTNRNFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2O10/c1-11(2)19(27)31-5-7-33-21(29)15-9-14(18(24)26)16(10-13(15)17(23)25)22(30)34-8-6-32-20(28)12(3)4/h9-10H,1,3,5-8H2,2,4H3.
What are the key properties of bis[2-(2-methylprop-2-enoyloxy)ethyl] 2,5-dicarbonochloridoylbenzene-1,4-dicarboxylate?
bis[2-(2-methylprop-2-enoyloxy)ethyl] 2,5-dicarbonochloridoylbenzene-1,4-dicarboxylate has a molecular weight of 515.30 g/mol, XLogP of 3.00, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(2-methylprop-2-enoyloxy)ethyl] 2,5-dicarbonochloridoylbenzene-1,4-dicarboxylate is sourced from PubChem (CID 3023460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).