2-(dimethylamino)-4-[(2Z,4E)-4-(fluoromethyl)hepta-2,4,6-trien-3-yl]benzo[e]benzimidazol-5-one

C21H20FN3O — CID 167003189

IUPAC2-(dimethylamino)-4-[(2Z,4E)-4-(fluoromethyl)hepta-2,4,6-trien-3-yl]benzo[e]benzimidazol-5-one
SMILESC=C/C=C(CF)\C(=C/C)C1=C2N=C(N(C)C)N=C2c2ccccc2C1=O
InChIInChI=1S/C21H20FN3O/c1-5-9-13(12-22)14(6-2)17-19-18(23-21(24-19)25(3)4)15-10-7-8-11-16(15)20(17)26/h5-11H,1,12H2,2-4H3/b13-9-,14-6+
InChIKeyNRXFAJMOLGDLPP-QKIJBVSOSA-N
MW349.41 g/mol
LogP3.89
Rot. Bonds4

About 2-(dimethylamino)-4-[(2Z,4E)-4-(fluoromethyl)hepta-2,4,6-trien-3-yl]benzo[e]benzimidazol-5-one

2-(dimethylamino)-4-[(2Z,4E)-4-(fluoromethyl)hepta-2,4,6-trien-3-yl]benzo[e]benzimidazol-5-one (PubChem CID 167003189) has the molecular formula C21H20FN3O and a molecular weight of 349.41 g/mol. Its IUPAC name is 2-(dimethylamino)-4-[(2Z,4E)-4-(fluoromethyl)hepta-2,4,6-trien-3-yl]benzo[e]benzimidazol-5-one.

Molecular Properties

Compound Name2-(dimethylamino)-4-[(2Z,4E)-4-(fluoromethyl)hepta-2,4,6-trien-3-yl]benzo[e]benzimidazol-5-one
PubChem CID167003189
Molecular FormulaC21H20FN3O
Molecular Weight349.41 g/mol
Exact Mass349.16
IUPAC Name2-(dimethylamino)-4-[(2Z,4E)-4-(fluoromethyl)hepta-2,4,6-trien-3-yl]benzo[e]benzimidazol-5-one
SMILESC=C/C=C(CF)\C(=C/C)C1=C2N=C(N(C)C)N=C2c2ccccc2C1=O
InChIInChI=1S/C21H20FN3O/c1-5-9-13(12-22)14(6-2)17-19-18(23-21(24-19)25(3)4)15-10-7-8-11-16(15)20(17)26/h5-11H,1,12H2,2-4H3/b13-9-,14-6+
InChIKeyNRXFAJMOLGDLPP-QKIJBVSOSA-N
XLogP3.89
TPSA45.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', '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-[(2Z,4E)-4-(fluoromethyl)hepta-2,4,6-trien-3-yl]benzo[e]benzimidazol-5-one?
The IUPAC name of 2-(dimethylamino)-4-[(2Z,4E)-4-(fluoromethyl)hepta-2,4,6-trien-3-yl]benzo[e]benzimidazol-5-one (CID 167003189) is 2-(dimethylamino)-4-[(2Z,4E)-4-(fluoromethyl)hepta-2,4,6-trien-3-yl]benzo[e]benzimidazol-5-one.
What is the SMILES notation for 2-(dimethylamino)-4-[(2Z,4E)-4-(fluoromethyl)hepta-2,4,6-trien-3-yl]benzo[e]benzimidazol-5-one?
The canonical SMILES for 2-(dimethylamino)-4-[(2Z,4E)-4-(fluoromethyl)hepta-2,4,6-trien-3-yl]benzo[e]benzimidazol-5-one is C=C/C=C(CF)\C(=C/C)C1=C2N=C(N(C)C)N=C2c2ccccc2C1=O.
What is the InChIKey of 2-(dimethylamino)-4-[(2Z,4E)-4-(fluoromethyl)hepta-2,4,6-trien-3-yl]benzo[e]benzimidazol-5-one?
The InChIKey is NRXFAJMOLGDLPP-QKIJBVSOSA-N. The full InChI is InChI=1S/C21H20FN3O/c1-5-9-13(12-22)14(6-2)17-19-18(23-21(24-19)25(3)4)15-10-7-8-11-16(15)20(17)26/h5-11H,1,12H2,2-4H3/b13-9-,14-6+.
What are the key properties of 2-(dimethylamino)-4-[(2Z,4E)-4-(fluoromethyl)hepta-2,4,6-trien-3-yl]benzo[e]benzimidazol-5-one?
2-(dimethylamino)-4-[(2Z,4E)-4-(fluoromethyl)hepta-2,4,6-trien-3-yl]benzo[e]benzimidazol-5-one has a molecular weight of 349.41 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-4-[(2Z,4E)-4-(fluoromethyl)hepta-2,4,6-trien-3-yl]benzo[e]benzimidazol-5-one is sourced from PubChem (CID 167003189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).