2-(dimethylamino)-4-[(3E,5E)-5-methoxy-3-(trifluoromethyl)hepta-1,3,5-trien-2-yl]benzo[e]benzimidazol-5-one

C22H20F3N3O2 — CID 166804021

IUPAC2-(dimethylamino)-4-[(3E,5E)-5-methoxy-3-(trifluoromethyl)hepta-1,3,5-trien-2-yl]benzo[e]benzimidazol-5-one
SMILESC=C(C1=C2N=C(N(C)C)N=C2c2ccccc2C1=O)/C(=C\C(=C/C)OC)C(F)(F)F
InChIInChI=1S/C22H20F3N3O2/c1-6-13(30-5)11-16(22(23,24)25)12(2)17-19-18(26-21(27-19)28(3)4)14-9-7-8-10-15(14)20(17)29/h6-11H,2H2,1,3-5H3/b13-6+,16-11+
InChIKeyZPHPJBJVLNARIC-XJGLVQECSA-N
MW415.42 g/mol
LogP4.45
Rot. Bonds4

About 2-(dimethylamino)-4-[(3E,5E)-5-methoxy-3-(trifluoromethyl)hepta-1,3,5-trien-2-yl]benzo[e]benzimidazol-5-one

2-(dimethylamino)-4-[(3E,5E)-5-methoxy-3-(trifluoromethyl)hepta-1,3,5-trien-2-yl]benzo[e]benzimidazol-5-one (PubChem CID 166804021) has the molecular formula C22H20F3N3O2 and a molecular weight of 415.42 g/mol. Its IUPAC name is 2-(dimethylamino)-4-[(3E,5E)-5-methoxy-3-(trifluoromethyl)hepta-1,3,5-trien-2-yl]benzo[e]benzimidazol-5-one.

Molecular Properties

Compound Name2-(dimethylamino)-4-[(3E,5E)-5-methoxy-3-(trifluoromethyl)hepta-1,3,5-trien-2-yl]benzo[e]benzimidazol-5-one
PubChem CID166804021
Molecular FormulaC22H20F3N3O2
Molecular Weight415.42 g/mol
Exact Mass415.15
IUPAC Name2-(dimethylamino)-4-[(3E,5E)-5-methoxy-3-(trifluoromethyl)hepta-1,3,5-trien-2-yl]benzo[e]benzimidazol-5-one
SMILESC=C(C1=C2N=C(N(C)C)N=C2c2ccccc2C1=O)/C(=C\C(=C/C)OC)C(F)(F)F
InChIInChI=1S/C22H20F3N3O2/c1-6-13(30-5)11-16(22(23,24)25)12(2)17-19-18(26-21(27-19)28(3)4)14-9-7-8-10-15(14)20(17)29/h6-11H,2H2,1,3-5H3/b13-6+,16-11+
InChIKeyZPHPJBJVLNARIC-XJGLVQECSA-N
XLogP4.45
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-4-[(3E,5E)-5-methoxy-3-(trifluoromethyl)hepta-1,3,5-trien-2-yl]benzo[e]benzimidazol-5-one?
The IUPAC name of 2-(dimethylamino)-4-[(3E,5E)-5-methoxy-3-(trifluoromethyl)hepta-1,3,5-trien-2-yl]benzo[e]benzimidazol-5-one (CID 166804021) is 2-(dimethylamino)-4-[(3E,5E)-5-methoxy-3-(trifluoromethyl)hepta-1,3,5-trien-2-yl]benzo[e]benzimidazol-5-one.
What is the SMILES notation for 2-(dimethylamino)-4-[(3E,5E)-5-methoxy-3-(trifluoromethyl)hepta-1,3,5-trien-2-yl]benzo[e]benzimidazol-5-one?
The canonical SMILES for 2-(dimethylamino)-4-[(3E,5E)-5-methoxy-3-(trifluoromethyl)hepta-1,3,5-trien-2-yl]benzo[e]benzimidazol-5-one is C=C(C1=C2N=C(N(C)C)N=C2c2ccccc2C1=O)/C(=C\C(=C/C)OC)C(F)(F)F.
What is the InChIKey of 2-(dimethylamino)-4-[(3E,5E)-5-methoxy-3-(trifluoromethyl)hepta-1,3,5-trien-2-yl]benzo[e]benzimidazol-5-one?
The InChIKey is ZPHPJBJVLNARIC-XJGLVQECSA-N. The full InChI is InChI=1S/C22H20F3N3O2/c1-6-13(30-5)11-16(22(23,24)25)12(2)17-19-18(26-21(27-19)28(3)4)14-9-7-8-10-15(14)20(17)29/h6-11H,2H2,1,3-5H3/b13-6+,16-11+.
What are the key properties of 2-(dimethylamino)-4-[(3E,5E)-5-methoxy-3-(trifluoromethyl)hepta-1,3,5-trien-2-yl]benzo[e]benzimidazol-5-one?
2-(dimethylamino)-4-[(3E,5E)-5-methoxy-3-(trifluoromethyl)hepta-1,3,5-trien-2-yl]benzo[e]benzimidazol-5-one has a molecular weight of 415.42 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-4-[(3E,5E)-5-methoxy-3-(trifluoromethyl)hepta-1,3,5-trien-2-yl]benzo[e]benzimidazol-5-one is sourced from PubChem (CID 166804021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).