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

C29H34N4O — CID 87055087

IUPAC(1E,4E)-1,5-bis(1-pentan-3-ylbenzimidazol-2-yl)penta-1,4-dien-3-one
SMILESCCC(CC)n1c(/C=C/C(=O)/C=C/c2nc3ccccc3n2C(CC)CC)nc2ccccc21
InChIInChI=1S/C29H34N4O/c1-5-21(6-2)32-26-15-11-9-13-24(26)30-28(32)19-17-23(34)18-20-29-31-25-14-10-12-16-27(25)33(29)22(7-3)8-4/h9-22H,5-8H2,1-4H3/b19-17+,20-18+
InChIKeyZREATWNDZWJBSR-XPWSMXQVSA-N
MW454.62 g/mol
LogP7.40
Rot. Bonds10

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

(1E,4E)-1,5-bis(1-pentan-3-ylbenzimidazol-2-yl)penta-1,4-dien-3-one (PubChem CID 87055087) has the molecular formula C29H34N4O and a molecular weight of 454.62 g/mol. Its IUPAC name is (1E,4E)-1,5-bis(1-pentan-3-ylbenzimidazol-2-yl)penta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E,4E)-1,5-bis(1-pentan-3-ylbenzimidazol-2-yl)penta-1,4-dien-3-one
PubChem CID87055087
Molecular FormulaC29H34N4O
Molecular Weight454.62 g/mol
Exact Mass454.27
IUPAC Name(1E,4E)-1,5-bis(1-pentan-3-ylbenzimidazol-2-yl)penta-1,4-dien-3-one
SMILESCCC(CC)n1c(/C=C/C(=O)/C=C/c2nc3ccccc3n2C(CC)CC)nc2ccccc21
InChIInChI=1S/C29H34N4O/c1-5-21(6-2)32-26-15-11-9-13-24(26)30-28(32)19-17-23(34)18-20-29-31-25-14-10-12-16-27(25)33(29)22(7-3)8-4/h9-22H,5-8H2,1-4H3/b19-17+,20-18+
InChIKeyZREATWNDZWJBSR-XPWSMXQVSA-N
XLogP7.40
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.62
LogP ≤ 57.40
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-pentan-3-ylbenzimidazol-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-pentan-3-ylbenzimidazol-2-yl)penta-1,4-dien-3-one?
The IUPAC name of (1E,4E)-1,5-bis(1-pentan-3-ylbenzimidazol-2-yl)penta-1,4-dien-3-one (CID 87055087) is (1E,4E)-1,5-bis(1-pentan-3-ylbenzimidazol-2-yl)penta-1,4-dien-3-one.
What is the SMILES notation for (1E,4E)-1,5-bis(1-pentan-3-ylbenzimidazol-2-yl)penta-1,4-dien-3-one?
The canonical SMILES for (1E,4E)-1,5-bis(1-pentan-3-ylbenzimidazol-2-yl)penta-1,4-dien-3-one is CCC(CC)n1c(/C=C/C(=O)/C=C/c2nc3ccccc3n2C(CC)CC)nc2ccccc21.
What is the InChIKey of (1E,4E)-1,5-bis(1-pentan-3-ylbenzimidazol-2-yl)penta-1,4-dien-3-one?
The InChIKey is ZREATWNDZWJBSR-XPWSMXQVSA-N. The full InChI is InChI=1S/C29H34N4O/c1-5-21(6-2)32-26-15-11-9-13-24(26)30-28(32)19-17-23(34)18-20-29-31-25-14-10-12-16-27(25)33(29)22(7-3)8-4/h9-22H,5-8H2,1-4H3/b19-17+,20-18+.
What are the key properties of (1E,4E)-1,5-bis(1-pentan-3-ylbenzimidazol-2-yl)penta-1,4-dien-3-one?
(1E,4E)-1,5-bis(1-pentan-3-ylbenzimidazol-2-yl)penta-1,4-dien-3-one has a molecular weight of 454.62 g/mol, XLogP of 7.40, 10 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-pentan-3-ylbenzimidazol-2-yl)penta-1,4-dien-3-one is sourced from PubChem (CID 87055087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).