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

C25H26N4O — CID 122177413

IUPAC(1E,4E)-1,5-bis(1-propylbenzimidazol-2-yl)penta-1,4-dien-3-one
SMILESCCCn1c(/C=C/C(=O)/C=C/c2nc3ccccc3n2CCC)nc2ccccc21
InChIInChI=1S/C25H26N4O/c1-3-17-28-22-11-7-5-9-20(22)26-24(28)15-13-19(30)14-16-25-27-21-10-6-8-12-23(21)29(25)18-4-2/h5-16H,3-4,17-18H2,1-2H3/b15-13+,16-14+
InChIKeyDWRHYPXZCMUHEK-WXUKJITCSA-N
MW398.51 g/mol
LogP5.50
Rot. Bonds8

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

(1E,4E)-1,5-bis(1-propylbenzimidazol-2-yl)penta-1,4-dien-3-one (PubChem CID 122177413) has the molecular formula C25H26N4O and a molecular weight of 398.51 g/mol. Its IUPAC name is (1E,4E)-1,5-bis(1-propylbenzimidazol-2-yl)penta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E,4E)-1,5-bis(1-propylbenzimidazol-2-yl)penta-1,4-dien-3-one
PubChem CID122177413
Molecular FormulaC25H26N4O
Molecular Weight398.51 g/mol
Exact Mass398.21
IUPAC Name(1E,4E)-1,5-bis(1-propylbenzimidazol-2-yl)penta-1,4-dien-3-one
SMILESCCCn1c(/C=C/C(=O)/C=C/c2nc3ccccc3n2CCC)nc2ccccc21
InChIInChI=1S/C25H26N4O/c1-3-17-28-22-11-7-5-9-20(22)26-24(28)15-13-19(30)14-16-25-27-21-10-6-8-12-23(21)29(25)18-4-2/h5-16H,3-4,17-18H2,1-2H3/b15-13+,16-14+
InChIKeyDWRHYPXZCMUHEK-WXUKJITCSA-N
XLogP5.50
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.51
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E,4E)-1,5-bis(1-propylbenzimidazol-2-yl)penta-1,4-dien-3-one?
The IUPAC name of (1E,4E)-1,5-bis(1-propylbenzimidazol-2-yl)penta-1,4-dien-3-one (CID 122177413) is (1E,4E)-1,5-bis(1-propylbenzimidazol-2-yl)penta-1,4-dien-3-one.
What is the SMILES notation for (1E,4E)-1,5-bis(1-propylbenzimidazol-2-yl)penta-1,4-dien-3-one?
The canonical SMILES for (1E,4E)-1,5-bis(1-propylbenzimidazol-2-yl)penta-1,4-dien-3-one is CCCn1c(/C=C/C(=O)/C=C/c2nc3ccccc3n2CCC)nc2ccccc21.
What is the InChIKey of (1E,4E)-1,5-bis(1-propylbenzimidazol-2-yl)penta-1,4-dien-3-one?
The InChIKey is DWRHYPXZCMUHEK-WXUKJITCSA-N. The full InChI is InChI=1S/C25H26N4O/c1-3-17-28-22-11-7-5-9-20(22)26-24(28)15-13-19(30)14-16-25-27-21-10-6-8-12-23(21)29(25)18-4-2/h5-16H,3-4,17-18H2,1-2H3/b15-13+,16-14+.
What are the key properties of (1E,4E)-1,5-bis(1-propylbenzimidazol-2-yl)penta-1,4-dien-3-one?
(1E,4E)-1,5-bis(1-propylbenzimidazol-2-yl)penta-1,4-dien-3-one has a molecular weight of 398.51 g/mol, XLogP of 5.50, 8 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-propylbenzimidazol-2-yl)penta-1,4-dien-3-one is sourced from PubChem (CID 122177413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).