(1E,4E,6E)-1,7-bis(1-ethylimidazol-2-yl)hepta-1,4,6-trien-3-one

C17H20N4O — CID 127026809

IUPAC(1E,4E,6E)-1,7-bis(1-ethylimidazol-2-yl)hepta-1,4,6-trien-3-one
SMILESCCn1ccnc1/C=C/C=C/C(=O)/C=C/c1nccn1CC
InChIInChI=1S/C17H20N4O/c1-3-20-13-11-18-16(20)8-6-5-7-15(22)9-10-17-19-12-14-21(17)4-2/h5-14H,3-4H2,1-2H3/b7-5+,8-6+,10-9+
InChIKeyMDDVUJRYLDKMQW-BISOHRNISA-N
MW296.37 g/mol
LogP2.97
Rot. Bonds7

About (1E,4E,6E)-1,7-bis(1-ethylimidazol-2-yl)hepta-1,4,6-trien-3-one

(1E,4E,6E)-1,7-bis(1-ethylimidazol-2-yl)hepta-1,4,6-trien-3-one (PubChem CID 127026809) has the molecular formula C17H20N4O and a molecular weight of 296.37 g/mol. Its IUPAC name is (1E,4E,6E)-1,7-bis(1-ethylimidazol-2-yl)hepta-1,4,6-trien-3-one.

Molecular Properties

Compound Name(1E,4E,6E)-1,7-bis(1-ethylimidazol-2-yl)hepta-1,4,6-trien-3-one
PubChem CID127026809
Molecular FormulaC17H20N4O
Molecular Weight296.37 g/mol
Exact Mass296.16
IUPAC Name(1E,4E,6E)-1,7-bis(1-ethylimidazol-2-yl)hepta-1,4,6-trien-3-one
SMILESCCn1ccnc1/C=C/C=C/C(=O)/C=C/c1nccn1CC
InChIInChI=1S/C17H20N4O/c1-3-20-13-11-18-16(20)8-6-5-7-15(22)9-10-17-19-12-14-21(17)4-2/h5-14H,3-4H2,1-2H3/b7-5+,8-6+,10-9+
InChIKeyMDDVUJRYLDKMQW-BISOHRNISA-N
XLogP2.97
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.97
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-ethylimidazol-2-yl)hepta-1,4,6-trien-3-one?
The IUPAC name of (1E,4E,6E)-1,7-bis(1-ethylimidazol-2-yl)hepta-1,4,6-trien-3-one (CID 127026809) is (1E,4E,6E)-1,7-bis(1-ethylimidazol-2-yl)hepta-1,4,6-trien-3-one.
What is the SMILES notation for (1E,4E,6E)-1,7-bis(1-ethylimidazol-2-yl)hepta-1,4,6-trien-3-one?
The canonical SMILES for (1E,4E,6E)-1,7-bis(1-ethylimidazol-2-yl)hepta-1,4,6-trien-3-one is CCn1ccnc1/C=C/C=C/C(=O)/C=C/c1nccn1CC.
What is the InChIKey of (1E,4E,6E)-1,7-bis(1-ethylimidazol-2-yl)hepta-1,4,6-trien-3-one?
The InChIKey is MDDVUJRYLDKMQW-BISOHRNISA-N. The full InChI is InChI=1S/C17H20N4O/c1-3-20-13-11-18-16(20)8-6-5-7-15(22)9-10-17-19-12-14-21(17)4-2/h5-14H,3-4H2,1-2H3/b7-5+,8-6+,10-9+.
What are the key properties of (1E,4E,6E)-1,7-bis(1-ethylimidazol-2-yl)hepta-1,4,6-trien-3-one?
(1E,4E,6E)-1,7-bis(1-ethylimidazol-2-yl)hepta-1,4,6-trien-3-one has a molecular weight of 296.37 g/mol, XLogP of 2.97, 7 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-ethylimidazol-2-yl)hepta-1,4,6-trien-3-one is sourced from PubChem (CID 127026809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).