(1E,4E)-1,5-bis[1-(3-methylbutyl)benzimidazol-2-yl]penta-1,4-dien-3-one

C29H34N4O — CID 122177476

IUPAC(1E,4E)-1,5-bis[1-(3-methylbutyl)benzimidazol-2-yl]penta-1,4-dien-3-one
SMILESCC(C)CCn1c(/C=C/C(=O)/C=C/c2nc3ccccc3n2CCC(C)C)nc2ccccc21
InChIInChI=1S/C29H34N4O/c1-21(2)17-19-32-26-11-7-5-9-24(26)30-28(32)15-13-23(34)14-16-29-31-25-10-6-8-12-27(25)33(29)20-18-22(3)4/h5-16,21-22H,17-20H2,1-4H3/b15-13+,16-14+
InChIKeyONJISIUHRYAPMS-WXUKJITCSA-N
MW454.62 g/mol
LogP6.77
Rot. Bonds10

About (1E,4E)-1,5-bis[1-(3-methylbutyl)benzimidazol-2-yl]penta-1,4-dien-3-one

(1E,4E)-1,5-bis[1-(3-methylbutyl)benzimidazol-2-yl]penta-1,4-dien-3-one (PubChem CID 122177476) has the molecular formula C29H34N4O and a molecular weight of 454.62 g/mol. Its IUPAC name is (1E,4E)-1,5-bis[1-(3-methylbutyl)benzimidazol-2-yl]penta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E,4E)-1,5-bis[1-(3-methylbutyl)benzimidazol-2-yl]penta-1,4-dien-3-one
PubChem CID122177476
Molecular FormulaC29H34N4O
Molecular Weight454.62 g/mol
Exact Mass454.27
IUPAC Name(1E,4E)-1,5-bis[1-(3-methylbutyl)benzimidazol-2-yl]penta-1,4-dien-3-one
SMILESCC(C)CCn1c(/C=C/C(=O)/C=C/c2nc3ccccc3n2CCC(C)C)nc2ccccc21
InChIInChI=1S/C29H34N4O/c1-21(2)17-19-32-26-11-7-5-9-24(26)30-28(32)15-13-23(34)14-16-29-31-25-10-6-8-12-27(25)33(29)20-18-22(3)4/h5-16,21-22H,17-20H2,1-4H3/b15-13+,16-14+
InChIKeyONJISIUHRYAPMS-WXUKJITCSA-N
XLogP6.77
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 ≤ 56.77
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-(3-methylbutyl)benzimidazol-2-yl]penta-1,4-dien-3-one?
The IUPAC name of (1E,4E)-1,5-bis[1-(3-methylbutyl)benzimidazol-2-yl]penta-1,4-dien-3-one (CID 122177476) is (1E,4E)-1,5-bis[1-(3-methylbutyl)benzimidazol-2-yl]penta-1,4-dien-3-one.
What is the SMILES notation for (1E,4E)-1,5-bis[1-(3-methylbutyl)benzimidazol-2-yl]penta-1,4-dien-3-one?
The canonical SMILES for (1E,4E)-1,5-bis[1-(3-methylbutyl)benzimidazol-2-yl]penta-1,4-dien-3-one is CC(C)CCn1c(/C=C/C(=O)/C=C/c2nc3ccccc3n2CCC(C)C)nc2ccccc21.
What is the InChIKey of (1E,4E)-1,5-bis[1-(3-methylbutyl)benzimidazol-2-yl]penta-1,4-dien-3-one?
The InChIKey is ONJISIUHRYAPMS-WXUKJITCSA-N. The full InChI is InChI=1S/C29H34N4O/c1-21(2)17-19-32-26-11-7-5-9-24(26)30-28(32)15-13-23(34)14-16-29-31-25-10-6-8-12-27(25)33(29)20-18-22(3)4/h5-16,21-22H,17-20H2,1-4H3/b15-13+,16-14+.
What are the key properties of (1E,4E)-1,5-bis[1-(3-methylbutyl)benzimidazol-2-yl]penta-1,4-dien-3-one?
(1E,4E)-1,5-bis[1-(3-methylbutyl)benzimidazol-2-yl]penta-1,4-dien-3-one has a molecular weight of 454.62 g/mol, XLogP of 6.77, 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-(3-methylbutyl)benzimidazol-2-yl]penta-1,4-dien-3-one is sourced from PubChem (CID 122177476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).