bis[2-(1H-imidazol-2-yl)pent-4-enyl] benzene-1,2-dicarboxylate

C24H26N4O4 — CID 70434304

IUPACbis[2-(1H-imidazol-2-yl)pent-4-enyl] benzene-1,2-dicarboxylate
SMILESC=CCC(COC(=O)c1ccccc1C(=O)OCC(CC=C)c1ncc[nH]1)c1ncc[nH]1
InChIInChI=1S/C24H26N4O4/c1-3-7-17(21-25-11-12-26-21)15-31-23(29)19-9-5-6-10-20(19)24(30)32-16-18(8-4-2)22-27-13-14-28-22/h3-6,9-14,17-18H,1-2,7-8,15-16H2,(H,25,26)(H,27,28)
InChIKeyXGXATGMVJIUOTK-UHFFFAOYSA-N
MW434.50 g/mol
LogP4.17
Rot. Bonds12

About bis[2-(1H-imidazol-2-yl)pent-4-enyl] benzene-1,2-dicarboxylate

bis[2-(1H-imidazol-2-yl)pent-4-enyl] benzene-1,2-dicarboxylate (PubChem CID 70434304) has the molecular formula C24H26N4O4 and a molecular weight of 434.50 g/mol. Its IUPAC name is bis[2-(1H-imidazol-2-yl)pent-4-enyl] benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis[2-(1H-imidazol-2-yl)pent-4-enyl] benzene-1,2-dicarboxylate
PubChem CID70434304
Molecular FormulaC24H26N4O4
Molecular Weight434.50 g/mol
Exact Mass434.20
IUPAC Namebis[2-(1H-imidazol-2-yl)pent-4-enyl] benzene-1,2-dicarboxylate
SMILESC=CCC(COC(=O)c1ccccc1C(=O)OCC(CC=C)c1ncc[nH]1)c1ncc[nH]1
InChIInChI=1S/C24H26N4O4/c1-3-7-17(21-25-11-12-26-21)15-31-23(29)19-9-5-6-10-20(19)24(30)32-16-18(8-4-2)22-27-13-14-28-22/h3-6,9-14,17-18H,1-2,7-8,15-16H2,(H,25,26)(H,27,28)
InChIKeyXGXATGMVJIUOTK-UHFFFAOYSA-N
XLogP4.17
TPSA109.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Phthalate imidazolium
CID 67313532
Ethylmethylimidazolium phthalate
CID 134716455
Bisimidazolium terephthalate
CID 139073188
methyl 4-[(E)-3-(imidazol-2-yl)prop-1-en-1-yl]-2-(4-fluorophenyl)benzoate
CID 18399528
methyl 2-(4-fluorophenyl)-4-[3-(1H-imidazol-2-yl)prop-1-enyl]benzoate
CID 53855027
methyl 4-[[2,3-dimethyl-6-(trifluoromethyl)phenyl]-(1H-imidazol-2-yl)methyl]benzoate
CID 67620149
methyl 2-(2,4-difluorophenyl)-4-[3-(1H-imidazol-2-yl)prop-1-enyl]benzoate
CID 70209238
methyl 2-[2-(4-fluorophenyl)ethyl]-5-[3-(1H-imidazol-2-yl)prop-1-enyl]benzoate
CID 70210594
methyl 3-[2-(4-fluorophenyl)-4-(1H-imidazol-2-yl)but-2-enyl]benzoate
CID 70300722
methyl 4-[2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)prop-1-enyl]benzoate
CID 70304911
methyl 3-[2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)prop-1-enyl]benzoate
CID 70329233
1H-imidazole;phthalic acid
CID 71447033

Frequently Asked Questions

What is the IUPAC name of bis[2-(1H-imidazol-2-yl)pent-4-enyl] benzene-1,2-dicarboxylate?
The IUPAC name of bis[2-(1H-imidazol-2-yl)pent-4-enyl] benzene-1,2-dicarboxylate (CID 70434304) is bis[2-(1H-imidazol-2-yl)pent-4-enyl] benzene-1,2-dicarboxylate.
What is the SMILES notation for bis[2-(1H-imidazol-2-yl)pent-4-enyl] benzene-1,2-dicarboxylate?
The canonical SMILES for bis[2-(1H-imidazol-2-yl)pent-4-enyl] benzene-1,2-dicarboxylate is C=CCC(COC(=O)c1ccccc1C(=O)OCC(CC=C)c1ncc[nH]1)c1ncc[nH]1.
What is the InChIKey of bis[2-(1H-imidazol-2-yl)pent-4-enyl] benzene-1,2-dicarboxylate?
The InChIKey is XGXATGMVJIUOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O4/c1-3-7-17(21-25-11-12-26-21)15-31-23(29)19-9-5-6-10-20(19)24(30)32-16-18(8-4-2)22-27-13-14-28-22/h3-6,9-14,17-18H,1-2,7-8,15-16H2,(H,25,26)(H,27,28).
What are the key properties of bis[2-(1H-imidazol-2-yl)pent-4-enyl] benzene-1,2-dicarboxylate?
bis[2-(1H-imidazol-2-yl)pent-4-enyl] benzene-1,2-dicarboxylate has a molecular weight of 434.50 g/mol, XLogP of 4.17, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(1H-imidazol-2-yl)pent-4-enyl] benzene-1,2-dicarboxylate is sourced from PubChem (CID 70434304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).