(E)-but-2-enedioic acid;1-[2-(2-chlorophenyl)octyl]imidazole

C21H27ClN2O4 — CID 5477098

IUPAC(E)-but-2-enedioic acid;1-[2-(2-chlorophenyl)octyl]imidazole
SMILESCCCCCCC(Cn1ccnc1)c1ccccc1Cl.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H23ClN2.C4H4O4/c1-2-3-4-5-8-15(13-20-12-11-19-14-20)16-9-6-7-10-17(16)18;5-3(6)1-2-4(7)8/h6-7,9-12,14-15H,2-5,8,13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyZYHQPJVGUFYRGW-WLHGVMLRSA-N
MW406.91 g/mol
LogP5.00
Rot. Bonds10

About (E)-but-2-enedioic acid;1-[2-(2-chlorophenyl)octyl]imidazole

(E)-but-2-enedioic acid;1-[2-(2-chlorophenyl)octyl]imidazole (PubChem CID 5477098) has the molecular formula C21H27ClN2O4 and a molecular weight of 406.91 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1-[2-(2-chlorophenyl)octyl]imidazole.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;1-[2-(2-chlorophenyl)octyl]imidazole
PubChem CID5477098
Molecular FormulaC21H27ClN2O4
Molecular Weight406.91 g/mol
Exact Mass406.17
IUPAC Name(E)-but-2-enedioic acid;1-[2-(2-chlorophenyl)octyl]imidazole
SMILESCCCCCCC(Cn1ccnc1)c1ccccc1Cl.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H23ClN2.C4H4O4/c1-2-3-4-5-8-15(13-20-12-11-19-14-20)16-9-6-7-10-17(16)18;5-3(6)1-2-4(7)8/h6-7,9-12,14-15H,2-5,8,13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyZYHQPJVGUFYRGW-WLHGVMLRSA-N
XLogP5.00
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.91
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;1-[2-(2-chlorophenyl)octyl]imidazole?
The IUPAC name of (E)-but-2-enedioic acid;1-[2-(2-chlorophenyl)octyl]imidazole (CID 5477098) is (E)-but-2-enedioic acid;1-[2-(2-chlorophenyl)octyl]imidazole.
What is the SMILES notation for (E)-but-2-enedioic acid;1-[2-(2-chlorophenyl)octyl]imidazole?
The canonical SMILES for (E)-but-2-enedioic acid;1-[2-(2-chlorophenyl)octyl]imidazole is CCCCCCC(Cn1ccnc1)c1ccccc1Cl.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;1-[2-(2-chlorophenyl)octyl]imidazole?
The InChIKey is ZYHQPJVGUFYRGW-WLHGVMLRSA-N. The full InChI is InChI=1S/C17H23ClN2.C4H4O4/c1-2-3-4-5-8-15(13-20-12-11-19-14-20)16-9-6-7-10-17(16)18;5-3(6)1-2-4(7)8/h6-7,9-12,14-15H,2-5,8,13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;1-[2-(2-chlorophenyl)octyl]imidazole?
(E)-but-2-enedioic acid;1-[2-(2-chlorophenyl)octyl]imidazole has a molecular weight of 406.91 g/mol, XLogP of 5.00, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;1-[2-(2-chlorophenyl)octyl]imidazole is sourced from PubChem (CID 5477098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).