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

C21H28N4O — CID 127025595

IUPAC(1E,4E,6E)-1,7-bis[1-(2-methylpropyl)imidazol-2-yl]hepta-1,4,6-trien-3-one
SMILESCC(C)Cn1ccnc1/C=C/C=C/C(=O)/C=C/c1nccn1CC(C)C
InChIInChI=1S/C21H28N4O/c1-17(2)15-24-13-11-22-20(24)8-6-5-7-19(26)9-10-21-23-12-14-25(21)16-18(3)4/h5-14,17-18H,15-16H2,1-4H3/b7-5+,8-6+,10-9+
InChIKeyBQMVEEOALLXJRC-BISOHRNISA-N
MW352.48 g/mol
LogP4.24
Rot. Bonds9

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

(1E,4E,6E)-1,7-bis[1-(2-methylpropyl)imidazol-2-yl]hepta-1,4,6-trien-3-one (PubChem CID 127025595) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is (1E,4E,6E)-1,7-bis[1-(2-methylpropyl)imidazol-2-yl]hepta-1,4,6-trien-3-one.

Molecular Properties

Compound Name(1E,4E,6E)-1,7-bis[1-(2-methylpropyl)imidazol-2-yl]hepta-1,4,6-trien-3-one
PubChem CID127025595
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name(1E,4E,6E)-1,7-bis[1-(2-methylpropyl)imidazol-2-yl]hepta-1,4,6-trien-3-one
SMILESCC(C)Cn1ccnc1/C=C/C=C/C(=O)/C=C/c1nccn1CC(C)C
InChIInChI=1S/C21H28N4O/c1-17(2)15-24-13-11-22-20(24)8-6-5-7-19(26)9-10-21-23-12-14-25(21)16-18(3)4/h5-14,17-18H,15-16H2,1-4H3/b7-5+,8-6+,10-9+
InChIKeyBQMVEEOALLXJRC-BISOHRNISA-N
XLogP4.24
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 54.24
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-(2-methylpropyl)imidazol-2-yl]hepta-1,4,6-trien-3-one?
The IUPAC name of (1E,4E,6E)-1,7-bis[1-(2-methylpropyl)imidazol-2-yl]hepta-1,4,6-trien-3-one (CID 127025595) is (1E,4E,6E)-1,7-bis[1-(2-methylpropyl)imidazol-2-yl]hepta-1,4,6-trien-3-one.
What is the SMILES notation for (1E,4E,6E)-1,7-bis[1-(2-methylpropyl)imidazol-2-yl]hepta-1,4,6-trien-3-one?
The canonical SMILES for (1E,4E,6E)-1,7-bis[1-(2-methylpropyl)imidazol-2-yl]hepta-1,4,6-trien-3-one is CC(C)Cn1ccnc1/C=C/C=C/C(=O)/C=C/c1nccn1CC(C)C.
What is the InChIKey of (1E,4E,6E)-1,7-bis[1-(2-methylpropyl)imidazol-2-yl]hepta-1,4,6-trien-3-one?
The InChIKey is BQMVEEOALLXJRC-BISOHRNISA-N. The full InChI is InChI=1S/C21H28N4O/c1-17(2)15-24-13-11-22-20(24)8-6-5-7-19(26)9-10-21-23-12-14-25(21)16-18(3)4/h5-14,17-18H,15-16H2,1-4H3/b7-5+,8-6+,10-9+.
What are the key properties of (1E,4E,6E)-1,7-bis[1-(2-methylpropyl)imidazol-2-yl]hepta-1,4,6-trien-3-one?
(1E,4E,6E)-1,7-bis[1-(2-methylpropyl)imidazol-2-yl]hepta-1,4,6-trien-3-one has a molecular weight of 352.48 g/mol, XLogP of 4.24, 9 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-(2-methylpropyl)imidazol-2-yl]hepta-1,4,6-trien-3-one is sourced from PubChem (CID 127025595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).