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

C29H34N4O — CID 122177470

IUPAC(1E,4E)-1,5-bis(1-pentylbenzimidazol-2-yl)penta-1,4-dien-3-one
SMILESCCCCCn1c(/C=C/C(=O)/C=C/c2nc3ccccc3n2CCCCC)nc2ccccc21
InChIInChI=1S/C29H34N4O/c1-3-5-11-21-32-26-15-9-7-13-24(26)30-28(32)19-17-23(34)18-20-29-31-25-14-8-10-16-27(25)33(29)22-12-6-4-2/h7-10,13-20H,3-6,11-12,21-22H2,1-2H3/b19-17+,20-18+
InChIKeyVYDTXEJYPRILKY-XPWSMXQVSA-N
MW454.62 g/mol
LogP7.06
Rot. Bonds12

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

(1E,4E)-1,5-bis(1-pentylbenzimidazol-2-yl)penta-1,4-dien-3-one (PubChem CID 122177470) has the molecular formula C29H34N4O and a molecular weight of 454.62 g/mol. Its IUPAC name is (1E,4E)-1,5-bis(1-pentylbenzimidazol-2-yl)penta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E,4E)-1,5-bis(1-pentylbenzimidazol-2-yl)penta-1,4-dien-3-one
PubChem CID122177470
Molecular FormulaC29H34N4O
Molecular Weight454.62 g/mol
Exact Mass454.27
IUPAC Name(1E,4E)-1,5-bis(1-pentylbenzimidazol-2-yl)penta-1,4-dien-3-one
SMILESCCCCCn1c(/C=C/C(=O)/C=C/c2nc3ccccc3n2CCCCC)nc2ccccc21
InChIInChI=1S/C29H34N4O/c1-3-5-11-21-32-26-15-9-7-13-24(26)30-28(32)19-17-23(34)18-20-29-31-25-14-8-10-16-27(25)33(29)22-12-6-4-2/h7-10,13-20H,3-6,11-12,21-22H2,1-2H3/b19-17+,20-18+
InChIKeyVYDTXEJYPRILKY-XPWSMXQVSA-N
XLogP7.06
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.62
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(1-Methyl-1H-benzimidazol-2-yl)ethanone
CID 799601
1-Ethyl-2-methylbenzimidazole
CID 22054
PF-06284674
CID 71624854
2,3-Dihydro-1H-pyrrolo[1,2-a]benzimidazole
CID 82179
1-(1-phenethyl-1H-1,3-benzimidazol-2-yl)-1-ethanone
CID 3748671
2-Amino-3-(1-methylbenzimidazol-2-yl)-1-phenyl-2-pyrrolin-4-one
CID 135467314
1-(2-Methylprop-2-enyl)-2-phenylbenzimidazole
CID 881644
N-[(1-benzyl-1H-benzimidazol-2-yl)methyl]-1-[2-(diethylamino)ethyl]-1H-benzimidazol-2-amine
CID 1253120
ST50165328
CID 333947
1,3-Diethyl-2-methyl-3H-benzoimidazol-1-ium, iodide
CID 2817745
5-(1-methyl-1H-1,3-benzimidazol-2-yl)-2(1H)-pyridinone
CID 2768953
N-ethyl-N-[(1-methylbenzimidazol-2-yl)methyl]aniline
CID 6456939

Frequently Asked Questions

What is the IUPAC name of (1E,4E)-1,5-bis(1-pentylbenzimidazol-2-yl)penta-1,4-dien-3-one?
The IUPAC name of (1E,4E)-1,5-bis(1-pentylbenzimidazol-2-yl)penta-1,4-dien-3-one (CID 122177470) is (1E,4E)-1,5-bis(1-pentylbenzimidazol-2-yl)penta-1,4-dien-3-one.
What is the SMILES notation for (1E,4E)-1,5-bis(1-pentylbenzimidazol-2-yl)penta-1,4-dien-3-one?
The canonical SMILES for (1E,4E)-1,5-bis(1-pentylbenzimidazol-2-yl)penta-1,4-dien-3-one is CCCCCn1c(/C=C/C(=O)/C=C/c2nc3ccccc3n2CCCCC)nc2ccccc21.
What is the InChIKey of (1E,4E)-1,5-bis(1-pentylbenzimidazol-2-yl)penta-1,4-dien-3-one?
The InChIKey is VYDTXEJYPRILKY-XPWSMXQVSA-N. The full InChI is InChI=1S/C29H34N4O/c1-3-5-11-21-32-26-15-9-7-13-24(26)30-28(32)19-17-23(34)18-20-29-31-25-14-8-10-16-27(25)33(29)22-12-6-4-2/h7-10,13-20H,3-6,11-12,21-22H2,1-2H3/b19-17+,20-18+.
What are the key properties of (1E,4E)-1,5-bis(1-pentylbenzimidazol-2-yl)penta-1,4-dien-3-one?
(1E,4E)-1,5-bis(1-pentylbenzimidazol-2-yl)penta-1,4-dien-3-one has a molecular weight of 454.62 g/mol, XLogP of 7.06, 12 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-pentylbenzimidazol-2-yl)penta-1,4-dien-3-one is sourced from PubChem (CID 122177470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).