(1E,4E,6E)-1,7-bis[1-(3-methylbutyl)benzimidazol-2-yl]hepta-1,4,6-trien-3-one

C31H36N4O — CID 127041812

IUPAC(1E,4E,6E)-1,7-bis[1-(3-methylbutyl)benzimidazol-2-yl]hepta-1,4,6-trien-3-one
SMILESCC(C)CCn1c(/C=C/C=C/C(=O)/C=C/c2nc3ccccc3n2CCC(C)C)nc2ccccc21
InChIInChI=1S/C31H36N4O/c1-23(2)19-21-34-28-14-8-6-12-26(28)32-30(34)16-10-5-11-25(36)17-18-31-33-27-13-7-9-15-29(27)35(31)22-20-24(3)4/h5-18,23-24H,19-22H2,1-4H3/b11-5+,16-10+,18-17+
InChIKeyCWJZKNAXESEDHF-LKKCPLPWSA-N
MW480.66 g/mol
LogP7.33
Rot. Bonds11

About (1E,4E,6E)-1,7-bis[1-(3-methylbutyl)benzimidazol-2-yl]hepta-1,4,6-trien-3-one

(1E,4E,6E)-1,7-bis[1-(3-methylbutyl)benzimidazol-2-yl]hepta-1,4,6-trien-3-one (PubChem CID 127041812) has the molecular formula C31H36N4O and a molecular weight of 480.66 g/mol. Its IUPAC name is (1E,4E,6E)-1,7-bis[1-(3-methylbutyl)benzimidazol-2-yl]hepta-1,4,6-trien-3-one.

Molecular Properties

Compound Name(1E,4E,6E)-1,7-bis[1-(3-methylbutyl)benzimidazol-2-yl]hepta-1,4,6-trien-3-one
PubChem CID127041812
Molecular FormulaC31H36N4O
Molecular Weight480.66 g/mol
Exact Mass480.29
IUPAC Name(1E,4E,6E)-1,7-bis[1-(3-methylbutyl)benzimidazol-2-yl]hepta-1,4,6-trien-3-one
SMILESCC(C)CCn1c(/C=C/C=C/C(=O)/C=C/c2nc3ccccc3n2CCC(C)C)nc2ccccc21
InChIInChI=1S/C31H36N4O/c1-23(2)19-21-34-28-14-8-6-12-26(28)32-30(34)16-10-5-11-25(36)17-18-31-33-27-13-7-9-15-29(27)35(31)22-20-24(3)4/h5-18,23-24H,19-22H2,1-4H3/b11-5+,16-10+,18-17+
InChIKeyCWJZKNAXESEDHF-LKKCPLPWSA-N
XLogP7.33
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.66
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E,4E,6E)-1,7-bis[1-(3-methylbutyl)benzimidazol-2-yl]hepta-1,4,6-trien-3-one?
The IUPAC name of (1E,4E,6E)-1,7-bis[1-(3-methylbutyl)benzimidazol-2-yl]hepta-1,4,6-trien-3-one (CID 127041812) is (1E,4E,6E)-1,7-bis[1-(3-methylbutyl)benzimidazol-2-yl]hepta-1,4,6-trien-3-one.
What is the SMILES notation for (1E,4E,6E)-1,7-bis[1-(3-methylbutyl)benzimidazol-2-yl]hepta-1,4,6-trien-3-one?
The canonical SMILES for (1E,4E,6E)-1,7-bis[1-(3-methylbutyl)benzimidazol-2-yl]hepta-1,4,6-trien-3-one is CC(C)CCn1c(/C=C/C=C/C(=O)/C=C/c2nc3ccccc3n2CCC(C)C)nc2ccccc21.
What is the InChIKey of (1E,4E,6E)-1,7-bis[1-(3-methylbutyl)benzimidazol-2-yl]hepta-1,4,6-trien-3-one?
The InChIKey is CWJZKNAXESEDHF-LKKCPLPWSA-N. The full InChI is InChI=1S/C31H36N4O/c1-23(2)19-21-34-28-14-8-6-12-26(28)32-30(34)16-10-5-11-25(36)17-18-31-33-27-13-7-9-15-29(27)35(31)22-20-24(3)4/h5-18,23-24H,19-22H2,1-4H3/b11-5+,16-10+,18-17+.
What are the key properties of (1E,4E,6E)-1,7-bis[1-(3-methylbutyl)benzimidazol-2-yl]hepta-1,4,6-trien-3-one?
(1E,4E,6E)-1,7-bis[1-(3-methylbutyl)benzimidazol-2-yl]hepta-1,4,6-trien-3-one has a molecular weight of 480.66 g/mol, XLogP of 7.33, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E,6E)-1,7-bis[1-(3-methylbutyl)benzimidazol-2-yl]hepta-1,4,6-trien-3-one is sourced from PubChem (CID 127041812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).