[2-[3-[2-(1H-benzimidazol-2-yl)-3-(3-fluorophenyl)-1-hydroxy-3-oxoprop-1-enyl]phenyl]-2-hydroxyethyl] 2-(dimethylamino)acetate

C28H26FN3O5 — CID 161267554

IUPAC[2-[3-[2-(1H-benzimidazol-2-yl)-3-(3-fluorophenyl)-1-hydroxy-3-oxoprop-1-enyl]phenyl]-2-hydroxyethyl] 2-(dimethylamino)acetate
SMILESCN(C)CC(=O)OCC(O)c1cccc(C(O)=C(C(=O)c2cccc(F)c2)c2nc3ccccc3[nH]2)c1
InChIInChI=1S/C28H26FN3O5/c1-32(2)15-24(34)37-16-23(33)17-7-5-8-18(13-17)26(35)25(27(36)19-9-6-10-20(29)14-19)28-30-21-11-3-4-12-22(21)31-28/h3-14,23,33,35H,15-16H2,1-2H3,(H,30,31)
InChIKeyOMPMLBACCPIIDK-UHFFFAOYSA-N
MW503.53 g/mol
LogP4.15
Rot. Bonds9

About [2-[3-[2-(1H-benzimidazol-2-yl)-3-(3-fluorophenyl)-1-hydroxy-3-oxoprop-1-enyl]phenyl]-2-hydroxyethyl] 2-(dimethylamino)acetate

[2-[3-[2-(1H-benzimidazol-2-yl)-3-(3-fluorophenyl)-1-hydroxy-3-oxoprop-1-enyl]phenyl]-2-hydroxyethyl] 2-(dimethylamino)acetate (PubChem CID 161267554) has the molecular formula C28H26FN3O5 and a molecular weight of 503.53 g/mol. Its IUPAC name is [2-[3-[2-(1H-benzimidazol-2-yl)-3-(3-fluorophenyl)-1-hydroxy-3-oxoprop-1-enyl]phenyl]-2-hydroxyethyl] 2-(dimethylamino)acetate.

Molecular Properties

Compound Name[2-[3-[2-(1H-benzimidazol-2-yl)-3-(3-fluorophenyl)-1-hydroxy-3-oxoprop-1-enyl]phenyl]-2-hydroxyethyl] 2-(dimethylamino)acetate
PubChem CID161267554
Molecular FormulaC28H26FN3O5
Molecular Weight503.53 g/mol
Exact Mass503.19
IUPAC Name[2-[3-[2-(1H-benzimidazol-2-yl)-3-(3-fluorophenyl)-1-hydroxy-3-oxoprop-1-enyl]phenyl]-2-hydroxyethyl] 2-(dimethylamino)acetate
SMILESCN(C)CC(=O)OCC(O)c1cccc(C(O)=C(C(=O)c2cccc(F)c2)c2nc3ccccc3[nH]2)c1
InChIInChI=1S/C28H26FN3O5/c1-32(2)15-24(34)37-16-23(33)17-7-5-8-18(13-17)26(35)25(27(36)19-9-6-10-20(29)14-19)28-30-21-11-3-4-12-22(21)31-28/h3-14,23,33,35H,15-16H2,1-2H3,(H,30,31)
InChIKeyOMPMLBACCPIIDK-UHFFFAOYSA-N
XLogP4.15
TPSA115.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.53
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[3-[2-(1H-benzimidazol-2-yl)-3-(3-fluorophenyl)-1-hydroxy-3-oxoprop-1-enyl]phenyl]-2-hydroxyethyl] 2-(dimethylamino)acetate?
The IUPAC name of [2-[3-[2-(1H-benzimidazol-2-yl)-3-(3-fluorophenyl)-1-hydroxy-3-oxoprop-1-enyl]phenyl]-2-hydroxyethyl] 2-(dimethylamino)acetate (CID 161267554) is [2-[3-[2-(1H-benzimidazol-2-yl)-3-(3-fluorophenyl)-1-hydroxy-3-oxoprop-1-enyl]phenyl]-2-hydroxyethyl] 2-(dimethylamino)acetate.
What is the SMILES notation for [2-[3-[2-(1H-benzimidazol-2-yl)-3-(3-fluorophenyl)-1-hydroxy-3-oxoprop-1-enyl]phenyl]-2-hydroxyethyl] 2-(dimethylamino)acetate?
The canonical SMILES for [2-[3-[2-(1H-benzimidazol-2-yl)-3-(3-fluorophenyl)-1-hydroxy-3-oxoprop-1-enyl]phenyl]-2-hydroxyethyl] 2-(dimethylamino)acetate is CN(C)CC(=O)OCC(O)c1cccc(C(O)=C(C(=O)c2cccc(F)c2)c2nc3ccccc3[nH]2)c1.
What is the InChIKey of [2-[3-[2-(1H-benzimidazol-2-yl)-3-(3-fluorophenyl)-1-hydroxy-3-oxoprop-1-enyl]phenyl]-2-hydroxyethyl] 2-(dimethylamino)acetate?
The InChIKey is OMPMLBACCPIIDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN3O5/c1-32(2)15-24(34)37-16-23(33)17-7-5-8-18(13-17)26(35)25(27(36)19-9-6-10-20(29)14-19)28-30-21-11-3-4-12-22(21)31-28/h3-14,23,33,35H,15-16H2,1-2H3,(H,30,31).
What are the key properties of [2-[3-[2-(1H-benzimidazol-2-yl)-3-(3-fluorophenyl)-1-hydroxy-3-oxoprop-1-enyl]phenyl]-2-hydroxyethyl] 2-(dimethylamino)acetate?
[2-[3-[2-(1H-benzimidazol-2-yl)-3-(3-fluorophenyl)-1-hydroxy-3-oxoprop-1-enyl]phenyl]-2-hydroxyethyl] 2-(dimethylamino)acetate has a molecular weight of 503.53 g/mol, XLogP of 4.15, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[2-(1H-benzimidazol-2-yl)-3-(3-fluorophenyl)-1-hydroxy-3-oxoprop-1-enyl]phenyl]-2-hydroxyethyl] 2-(dimethylamino)acetate is sourced from PubChem (CID 161267554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).