(E)-2-(1H-benzimidazol-2-yl)-3-[4-(difluoromethoxy)phenyl]-1-morpholin-4-ylprop-2-en-1-one

C21H19F2N3O3 — CID 6520263

IUPAC(E)-2-(1H-benzimidazol-2-yl)-3-[4-(difluoromethoxy)phenyl]-1-morpholin-4-ylprop-2-en-1-one
SMILESO=C(/C(=C/c1ccc(OC(F)F)cc1)c1nc2ccccc2[nH]1)N1CCOCC1
InChIInChI=1S/C21H19F2N3O3/c22-21(23)29-15-7-5-14(6-8-15)13-16(20(27)26-9-11-28-12-10-26)19-24-17-3-1-2-4-18(17)25-19/h1-8,13,21H,9-12H2,(H,24,25)/b16-13+
InChIKeyILPTXGVEILHPMI-DTQAZKPQSA-N
MW399.40 g/mol
LogP3.56
Rot. Bonds5

About (E)-2-(1H-benzimidazol-2-yl)-3-[4-(difluoromethoxy)phenyl]-1-morpholin-4-ylprop-2-en-1-one

(E)-2-(1H-benzimidazol-2-yl)-3-[4-(difluoromethoxy)phenyl]-1-morpholin-4-ylprop-2-en-1-one (PubChem CID 6520263) has the molecular formula C21H19F2N3O3 and a molecular weight of 399.40 g/mol. Its IUPAC name is (E)-2-(1H-benzimidazol-2-yl)-3-[4-(difluoromethoxy)phenyl]-1-morpholin-4-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-2-(1H-benzimidazol-2-yl)-3-[4-(difluoromethoxy)phenyl]-1-morpholin-4-ylprop-2-en-1-one
PubChem CID6520263
Molecular FormulaC21H19F2N3O3
Molecular Weight399.40 g/mol
Exact Mass399.14
IUPAC Name(E)-2-(1H-benzimidazol-2-yl)-3-[4-(difluoromethoxy)phenyl]-1-morpholin-4-ylprop-2-en-1-one
SMILESO=C(/C(=C/c1ccc(OC(F)F)cc1)c1nc2ccccc2[nH]1)N1CCOCC1
InChIInChI=1S/C21H19F2N3O3/c22-21(23)29-15-7-5-14(6-8-15)13-16(20(27)26-9-11-28-12-10-26)19-24-17-3-1-2-4-18(17)25-19/h1-8,13,21H,9-12H2,(H,24,25)/b16-13+
InChIKeyILPTXGVEILHPMI-DTQAZKPQSA-N
XLogP3.56
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-[4-(difluoromethoxy)phenyl]-1-morpholin-4-ylprop-2-en-1-one?
The IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-[4-(difluoromethoxy)phenyl]-1-morpholin-4-ylprop-2-en-1-one (CID 6520263) is (E)-2-(1H-benzimidazol-2-yl)-3-[4-(difluoromethoxy)phenyl]-1-morpholin-4-ylprop-2-en-1-one.
What is the SMILES notation for (E)-2-(1H-benzimidazol-2-yl)-3-[4-(difluoromethoxy)phenyl]-1-morpholin-4-ylprop-2-en-1-one?
The canonical SMILES for (E)-2-(1H-benzimidazol-2-yl)-3-[4-(difluoromethoxy)phenyl]-1-morpholin-4-ylprop-2-en-1-one is O=C(/C(=C/c1ccc(OC(F)F)cc1)c1nc2ccccc2[nH]1)N1CCOCC1.
What is the InChIKey of (E)-2-(1H-benzimidazol-2-yl)-3-[4-(difluoromethoxy)phenyl]-1-morpholin-4-ylprop-2-en-1-one?
The InChIKey is ILPTXGVEILHPMI-DTQAZKPQSA-N. The full InChI is InChI=1S/C21H19F2N3O3/c22-21(23)29-15-7-5-14(6-8-15)13-16(20(27)26-9-11-28-12-10-26)19-24-17-3-1-2-4-18(17)25-19/h1-8,13,21H,9-12H2,(H,24,25)/b16-13+.
What are the key properties of (E)-2-(1H-benzimidazol-2-yl)-3-[4-(difluoromethoxy)phenyl]-1-morpholin-4-ylprop-2-en-1-one?
(E)-2-(1H-benzimidazol-2-yl)-3-[4-(difluoromethoxy)phenyl]-1-morpholin-4-ylprop-2-en-1-one has a molecular weight of 399.40 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1H-benzimidazol-2-yl)-3-[4-(difluoromethoxy)phenyl]-1-morpholin-4-ylprop-2-en-1-one is sourced from PubChem (CID 6520263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).