1-[2-[[4-[[2-[(2,4-dichlorophenoxy)methyl]-1,3-oxazol-5-yl]methyl]piperidin-1-yl]methyl]-3-[(3-ethyl-4,5-dihydroimidazol-4-yl)methyl]benzimidazol-5-yl]ethenol

C32H36Cl2N6O3 — CID 164602080

IUPAC1-[2-[[4-[[2-[(2,4-dichlorophenoxy)methyl]-1,3-oxazol-5-yl]methyl]piperidin-1-yl]methyl]-3-[(3-ethyl-4,5-dihydroimidazol-4-yl)methyl]benzimidazol-5-yl]ethenol
SMILESC=C(O)c1ccc2nc(CN3CCC(Cc4cnc(COc5ccc(Cl)cc5Cl)o4)CC3)n(CC3CN=CN3CC)c2c1
InChIInChI=1S/C32H36Cl2N6O3/c1-3-39-20-35-15-25(39)17-40-29-13-23(21(2)41)4-6-28(29)37-31(40)18-38-10-8-22(9-11-38)12-26-16-36-32(43-26)19-42-30-7-5-24(33)14-27(30)34/h4-7,13-14,16,20,22,25,41H,2-3,8-12,15,17-19H2,1H3
InChIKeyJVVKUIUHADIODQ-UHFFFAOYSA-N
MW623.59 g/mol
LogP6.63
Rot. Bonds11

About 1-[2-[[4-[[2-[(2,4-dichlorophenoxy)methyl]-1,3-oxazol-5-yl]methyl]piperidin-1-yl]methyl]-3-[(3-ethyl-4,5-dihydroimidazol-4-yl)methyl]benzimidazol-5-yl]ethenol

1-[2-[[4-[[2-[(2,4-dichlorophenoxy)methyl]-1,3-oxazol-5-yl]methyl]piperidin-1-yl]methyl]-3-[(3-ethyl-4,5-dihydroimidazol-4-yl)methyl]benzimidazol-5-yl]ethenol (PubChem CID 164602080) has the molecular formula C32H36Cl2N6O3 and a molecular weight of 623.59 g/mol. Its IUPAC name is 1-[2-[[4-[[2-[(2,4-dichlorophenoxy)methyl]-1,3-oxazol-5-yl]methyl]piperidin-1-yl]methyl]-3-[(3-ethyl-4,5-dihydroimidazol-4-yl)methyl]benzimidazol-5-yl]ethenol.

Molecular Properties

Compound Name1-[2-[[4-[[2-[(2,4-dichlorophenoxy)methyl]-1,3-oxazol-5-yl]methyl]piperidin-1-yl]methyl]-3-[(3-ethyl-4,5-dihydroimidazol-4-yl)methyl]benzimidazol-5-yl]ethenol
PubChem CID164602080
Molecular FormulaC32H36Cl2N6O3
Molecular Weight623.59 g/mol
Exact Mass622.22
IUPAC Name1-[2-[[4-[[2-[(2,4-dichlorophenoxy)methyl]-1,3-oxazol-5-yl]methyl]piperidin-1-yl]methyl]-3-[(3-ethyl-4,5-dihydroimidazol-4-yl)methyl]benzimidazol-5-yl]ethenol
SMILESC=C(O)c1ccc2nc(CN3CCC(Cc4cnc(COc5ccc(Cl)cc5Cl)o4)CC3)n(CC3CN=CN3CC)c2c1
InChIInChI=1S/C32H36Cl2N6O3/c1-3-39-20-35-15-25(39)17-40-29-13-23(21(2)41)4-6-28(29)37-31(40)18-38-10-8-22(9-11-38)12-26-16-36-32(43-26)19-42-30-7-5-24(33)14-27(30)34/h4-7,13-14,16,20,22,25,41H,2-3,8-12,15,17-19H2,1H3
InChIKeyJVVKUIUHADIODQ-UHFFFAOYSA-N
XLogP6.63
TPSA92.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.59
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-[[2-[(2,4-dichlorophenoxy)methyl]-1,3-oxazol-5-yl]methyl]piperidin-1-yl]methyl]-3-[(3-ethyl-4,5-dihydroimidazol-4-yl)methyl]benzimidazol-5-yl]ethenol?
The IUPAC name of 1-[2-[[4-[[2-[(2,4-dichlorophenoxy)methyl]-1,3-oxazol-5-yl]methyl]piperidin-1-yl]methyl]-3-[(3-ethyl-4,5-dihydroimidazol-4-yl)methyl]benzimidazol-5-yl]ethenol (CID 164602080) is 1-[2-[[4-[[2-[(2,4-dichlorophenoxy)methyl]-1,3-oxazol-5-yl]methyl]piperidin-1-yl]methyl]-3-[(3-ethyl-4,5-dihydroimidazol-4-yl)methyl]benzimidazol-5-yl]ethenol.
What is the SMILES notation for 1-[2-[[4-[[2-[(2,4-dichlorophenoxy)methyl]-1,3-oxazol-5-yl]methyl]piperidin-1-yl]methyl]-3-[(3-ethyl-4,5-dihydroimidazol-4-yl)methyl]benzimidazol-5-yl]ethenol?
The canonical SMILES for 1-[2-[[4-[[2-[(2,4-dichlorophenoxy)methyl]-1,3-oxazol-5-yl]methyl]piperidin-1-yl]methyl]-3-[(3-ethyl-4,5-dihydroimidazol-4-yl)methyl]benzimidazol-5-yl]ethenol is C=C(O)c1ccc2nc(CN3CCC(Cc4cnc(COc5ccc(Cl)cc5Cl)o4)CC3)n(CC3CN=CN3CC)c2c1.
What is the InChIKey of 1-[2-[[4-[[2-[(2,4-dichlorophenoxy)methyl]-1,3-oxazol-5-yl]methyl]piperidin-1-yl]methyl]-3-[(3-ethyl-4,5-dihydroimidazol-4-yl)methyl]benzimidazol-5-yl]ethenol?
The InChIKey is JVVKUIUHADIODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36Cl2N6O3/c1-3-39-20-35-15-25(39)17-40-29-13-23(21(2)41)4-6-28(29)37-31(40)18-38-10-8-22(9-11-38)12-26-16-36-32(43-26)19-42-30-7-5-24(33)14-27(30)34/h4-7,13-14,16,20,22,25,41H,2-3,8-12,15,17-19H2,1H3.
What are the key properties of 1-[2-[[4-[[2-[(2,4-dichlorophenoxy)methyl]-1,3-oxazol-5-yl]methyl]piperidin-1-yl]methyl]-3-[(3-ethyl-4,5-dihydroimidazol-4-yl)methyl]benzimidazol-5-yl]ethenol?
1-[2-[[4-[[2-[(2,4-dichlorophenoxy)methyl]-1,3-oxazol-5-yl]methyl]piperidin-1-yl]methyl]-3-[(3-ethyl-4,5-dihydroimidazol-4-yl)methyl]benzimidazol-5-yl]ethenol has a molecular weight of 623.59 g/mol, XLogP of 6.63, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-[[2-[(2,4-dichlorophenoxy)methyl]-1,3-oxazol-5-yl]methyl]piperidin-1-yl]methyl]-3-[(3-ethyl-4,5-dihydroimidazol-4-yl)methyl]benzimidazol-5-yl]ethenol is sourced from PubChem (CID 164602080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).