bis(4-phenylimidazol-1-yl) butanedioate

C22H18N4O4 — CID 175499133

IUPACbis(4-phenylimidazol-1-yl) butanedioate
SMILESO=C(CCC(=O)On1cnc(-c2ccccc2)c1)On1cnc(-c2ccccc2)c1
InChIInChI=1S/C22H18N4O4/c27-21(29-25-13-19(23-15-25)17-7-3-1-4-8-17)11-12-22(28)30-26-14-20(24-16-26)18-9-5-2-6-10-18/h1-10,13-16H,11-12H2
InChIKeyLUKJRAFJIMBSDM-UHFFFAOYSA-N
MW402.41 g/mol
LogP2.80
Rot. Bonds7

About bis(4-phenylimidazol-1-yl) butanedioate

bis(4-phenylimidazol-1-yl) butanedioate (PubChem CID 175499133) has the molecular formula C22H18N4O4 and a molecular weight of 402.41 g/mol. Its IUPAC name is bis(4-phenylimidazol-1-yl) butanedioate.

Molecular Properties

Compound Namebis(4-phenylimidazol-1-yl) butanedioate
PubChem CID175499133
Molecular FormulaC22H18N4O4
Molecular Weight402.41 g/mol
Exact Mass402.13
IUPAC Namebis(4-phenylimidazol-1-yl) butanedioate
SMILESO=C(CCC(=O)On1cnc(-c2ccccc2)c1)On1cnc(-c2ccccc2)c1
InChIInChI=1S/C22H18N4O4/c27-21(29-25-13-19(23-15-25)17-7-3-1-4-8-17)11-12-22(28)30-26-14-20(24-16-26)18-9-5-2-6-10-18/h1-10,13-16H,11-12H2
InChIKeyLUKJRAFJIMBSDM-UHFFFAOYSA-N
XLogP2.80
TPSA88.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze bis(4-phenylimidazol-1-yl) butanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(4-phenylimidazol-1-yl) butanedioate?
The IUPAC name of bis(4-phenylimidazol-1-yl) butanedioate (CID 175499133) is bis(4-phenylimidazol-1-yl) butanedioate.
What is the SMILES notation for bis(4-phenylimidazol-1-yl) butanedioate?
The canonical SMILES for bis(4-phenylimidazol-1-yl) butanedioate is O=C(CCC(=O)On1cnc(-c2ccccc2)c1)On1cnc(-c2ccccc2)c1.
What is the InChIKey of bis(4-phenylimidazol-1-yl) butanedioate?
The InChIKey is LUKJRAFJIMBSDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O4/c27-21(29-25-13-19(23-15-25)17-7-3-1-4-8-17)11-12-22(28)30-26-14-20(24-16-26)18-9-5-2-6-10-18/h1-10,13-16H,11-12H2.
What are the key properties of bis(4-phenylimidazol-1-yl) butanedioate?
bis(4-phenylimidazol-1-yl) butanedioate has a molecular weight of 402.41 g/mol, XLogP of 2.80, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-phenylimidazol-1-yl) butanedioate is sourced from PubChem (CID 175499133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).