(1E,4E)-1,5-bis(1-methylbenzimidazol-2-yl)penta-1,4-dien-3-one

C21H18N4O — CID 87055085

IUPAC(1E,4E)-1,5-bis(1-methylbenzimidazol-2-yl)penta-1,4-dien-3-one
SMILESCn1c(/C=C/C(=O)/C=C/c2nc3ccccc3n2C)nc2ccccc21
InChIInChI=1S/C21H18N4O/c1-24-18-9-5-3-7-16(18)22-20(24)13-11-15(26)12-14-21-23-17-8-4-6-10-19(17)25(21)2/h3-14H,1-2H3/b13-11+,14-12+
InChIKeyDZYOLQMRAJKCET-PHEQNACWSA-N
MW342.40 g/mol
LogP3.76
Rot. Bonds4

About (1E,4E)-1,5-bis(1-methylbenzimidazol-2-yl)penta-1,4-dien-3-one

(1E,4E)-1,5-bis(1-methylbenzimidazol-2-yl)penta-1,4-dien-3-one (PubChem CID 87055085) has the molecular formula C21H18N4O and a molecular weight of 342.40 g/mol. Its IUPAC name is (1E,4E)-1,5-bis(1-methylbenzimidazol-2-yl)penta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E,4E)-1,5-bis(1-methylbenzimidazol-2-yl)penta-1,4-dien-3-one
PubChem CID87055085
Molecular FormulaC21H18N4O
Molecular Weight342.40 g/mol
Exact Mass342.15
IUPAC Name(1E,4E)-1,5-bis(1-methylbenzimidazol-2-yl)penta-1,4-dien-3-one
SMILESCn1c(/C=C/C(=O)/C=C/c2nc3ccccc3n2C)nc2ccccc21
InChIInChI=1S/C21H18N4O/c1-24-18-9-5-3-7-16(18)22-20(24)13-11-15(26)12-14-21-23-17-8-4-6-10-19(17)25(21)2/h3-14H,1-2H3/b13-11+,14-12+
InChIKeyDZYOLQMRAJKCET-PHEQNACWSA-N
XLogP3.76
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1E,4E)-1,5-bis(1-methylbenzimidazol-2-yl)penta-1,4-dien-3-one 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 (1E,4E)-1,5-bis(1-methylbenzimidazol-2-yl)penta-1,4-dien-3-one?
The IUPAC name of (1E,4E)-1,5-bis(1-methylbenzimidazol-2-yl)penta-1,4-dien-3-one (CID 87055085) is (1E,4E)-1,5-bis(1-methylbenzimidazol-2-yl)penta-1,4-dien-3-one.
What is the SMILES notation for (1E,4E)-1,5-bis(1-methylbenzimidazol-2-yl)penta-1,4-dien-3-one?
The canonical SMILES for (1E,4E)-1,5-bis(1-methylbenzimidazol-2-yl)penta-1,4-dien-3-one is Cn1c(/C=C/C(=O)/C=C/c2nc3ccccc3n2C)nc2ccccc21.
What is the InChIKey of (1E,4E)-1,5-bis(1-methylbenzimidazol-2-yl)penta-1,4-dien-3-one?
The InChIKey is DZYOLQMRAJKCET-PHEQNACWSA-N. The full InChI is InChI=1S/C21H18N4O/c1-24-18-9-5-3-7-16(18)22-20(24)13-11-15(26)12-14-21-23-17-8-4-6-10-19(17)25(21)2/h3-14H,1-2H3/b13-11+,14-12+.
What are the key properties of (1E,4E)-1,5-bis(1-methylbenzimidazol-2-yl)penta-1,4-dien-3-one?
(1E,4E)-1,5-bis(1-methylbenzimidazol-2-yl)penta-1,4-dien-3-one has a molecular weight of 342.40 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E)-1,5-bis(1-methylbenzimidazol-2-yl)penta-1,4-dien-3-one is sourced from PubChem (CID 87055085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).