(E)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-morpholin-4-ylprop-2-en-1-one

C23H24ClN3O4 — CID 6224121

IUPAC(E)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-morpholin-4-ylprop-2-en-1-one
SMILESCCOc1cc(/C=C(/C(=O)N2CCOCC2)c2nc3ccccc3[nH]2)cc(Cl)c1OC
InChIInChI=1S/C23H24ClN3O4/c1-3-31-20-14-15(13-17(24)21(20)29-2)12-16(23(28)27-8-10-30-11-9-27)22-25-18-6-4-5-7-19(18)26-22/h4-7,12-14H,3,8-11H2,1-2H3,(H,25,26)/b16-12+
InChIKeyZXLQIKBYLSJLEQ-FOWTUZBSSA-N
MW441.92 g/mol
LogP4.02
Rot. Bonds6

About (E)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-morpholin-4-ylprop-2-en-1-one

(E)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-morpholin-4-ylprop-2-en-1-one (PubChem CID 6224121) has the molecular formula C23H24ClN3O4 and a molecular weight of 441.92 g/mol. Its IUPAC name is (E)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-morpholin-4-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-morpholin-4-ylprop-2-en-1-one
PubChem CID6224121
Molecular FormulaC23H24ClN3O4
Molecular Weight441.92 g/mol
Exact Mass441.15
IUPAC Name(E)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-morpholin-4-ylprop-2-en-1-one
SMILESCCOc1cc(/C=C(/C(=O)N2CCOCC2)c2nc3ccccc3[nH]2)cc(Cl)c1OC
InChIInChI=1S/C23H24ClN3O4/c1-3-31-20-14-15(13-17(24)21(20)29-2)12-16(23(28)27-8-10-30-11-9-27)22-25-18-6-4-5-7-19(18)26-22/h4-7,12-14H,3,8-11H2,1-2H3,(H,25,26)/b16-12+
InChIKeyZXLQIKBYLSJLEQ-FOWTUZBSSA-N
XLogP4.02
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.92
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-morpholin-4-ylprop-2-en-1-one?
The IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-morpholin-4-ylprop-2-en-1-one (CID 6224121) is (E)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-morpholin-4-ylprop-2-en-1-one.
What is the SMILES notation for (E)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-morpholin-4-ylprop-2-en-1-one?
The canonical SMILES for (E)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-morpholin-4-ylprop-2-en-1-one is CCOc1cc(/C=C(/C(=O)N2CCOCC2)c2nc3ccccc3[nH]2)cc(Cl)c1OC.
What is the InChIKey of (E)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-morpholin-4-ylprop-2-en-1-one?
The InChIKey is ZXLQIKBYLSJLEQ-FOWTUZBSSA-N. The full InChI is InChI=1S/C23H24ClN3O4/c1-3-31-20-14-15(13-17(24)21(20)29-2)12-16(23(28)27-8-10-30-11-9-27)22-25-18-6-4-5-7-19(18)26-22/h4-7,12-14H,3,8-11H2,1-2H3,(H,25,26)/b16-12+.
What are the key properties of (E)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-morpholin-4-ylprop-2-en-1-one?
(E)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-morpholin-4-ylprop-2-en-1-one has a molecular weight of 441.92 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-morpholin-4-ylprop-2-en-1-one is sourced from PubChem (CID 6224121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).