6-[(E)-2-[5-[(E)-2-[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]ethenyl]-1H-pyrazol-3-yl]ethenyl]-1H-benzimidazole

C27H23N5O2 — CID 66571669

IUPAC6-[(E)-2-[5-[(E)-2-[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]ethenyl]-1H-pyrazol-3-yl]ethenyl]-1H-benzimidazole
SMILESCOc1cc(OCc2ccccn2)ccc1/C=C/c1cc(/C=C/c2ccc3nc[nH]c3c2)n[nH]1
InChIInChI=1S/C27H23N5O2/c1-33-27-16-24(34-17-23-4-2-3-13-28-23)11-8-20(27)7-10-22-15-21(31-32-22)9-5-19-6-12-25-26(14-19)30-18-29-25/h2-16,18H,17H2,1H3,(H,29,30)(H,31,32)/b9-5+,10-7+
InChIKeyOLFCDQGOHFQGMP-FWMCCXIMSA-N
MW449.51 g/mol
LogP5.61
Rot. Bonds8

About 6-[(E)-2-[5-[(E)-2-[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]ethenyl]-1H-pyrazol-3-yl]ethenyl]-1H-benzimidazole

6-[(E)-2-[5-[(E)-2-[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]ethenyl]-1H-pyrazol-3-yl]ethenyl]-1H-benzimidazole (PubChem CID 66571669) has the molecular formula C27H23N5O2 and a molecular weight of 449.51 g/mol. Its IUPAC name is 6-[(E)-2-[5-[(E)-2-[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]ethenyl]-1H-pyrazol-3-yl]ethenyl]-1H-benzimidazole.

Molecular Properties

Compound Name6-[(E)-2-[5-[(E)-2-[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]ethenyl]-1H-pyrazol-3-yl]ethenyl]-1H-benzimidazole
PubChem CID66571669
Molecular FormulaC27H23N5O2
Molecular Weight449.51 g/mol
Exact Mass449.19
IUPAC Name6-[(E)-2-[5-[(E)-2-[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]ethenyl]-1H-pyrazol-3-yl]ethenyl]-1H-benzimidazole
SMILESCOc1cc(OCc2ccccn2)ccc1/C=C/c1cc(/C=C/c2ccc3nc[nH]c3c2)n[nH]1
InChIInChI=1S/C27H23N5O2/c1-33-27-16-24(34-17-23-4-2-3-13-28-23)11-8-20(27)7-10-22-15-21(31-32-22)9-5-19-6-12-25-26(14-19)30-18-29-25/h2-16,18H,17H2,1H3,(H,29,30)(H,31,32)/b9-5+,10-7+
InChIKeyOLFCDQGOHFQGMP-FWMCCXIMSA-N
XLogP5.61
TPSA88.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.51
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-[5-[(E)-2-[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]ethenyl]-1H-pyrazol-3-yl]ethenyl]-1H-benzimidazole?
The IUPAC name of 6-[(E)-2-[5-[(E)-2-[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]ethenyl]-1H-pyrazol-3-yl]ethenyl]-1H-benzimidazole (CID 66571669) is 6-[(E)-2-[5-[(E)-2-[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]ethenyl]-1H-pyrazol-3-yl]ethenyl]-1H-benzimidazole.
What is the SMILES notation for 6-[(E)-2-[5-[(E)-2-[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]ethenyl]-1H-pyrazol-3-yl]ethenyl]-1H-benzimidazole?
The canonical SMILES for 6-[(E)-2-[5-[(E)-2-[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]ethenyl]-1H-pyrazol-3-yl]ethenyl]-1H-benzimidazole is COc1cc(OCc2ccccn2)ccc1/C=C/c1cc(/C=C/c2ccc3nc[nH]c3c2)n[nH]1.
What is the InChIKey of 6-[(E)-2-[5-[(E)-2-[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]ethenyl]-1H-pyrazol-3-yl]ethenyl]-1H-benzimidazole?
The InChIKey is OLFCDQGOHFQGMP-FWMCCXIMSA-N. The full InChI is InChI=1S/C27H23N5O2/c1-33-27-16-24(34-17-23-4-2-3-13-28-23)11-8-20(27)7-10-22-15-21(31-32-22)9-5-19-6-12-25-26(14-19)30-18-29-25/h2-16,18H,17H2,1H3,(H,29,30)(H,31,32)/b9-5+,10-7+.
What are the key properties of 6-[(E)-2-[5-[(E)-2-[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]ethenyl]-1H-pyrazol-3-yl]ethenyl]-1H-benzimidazole?
6-[(E)-2-[5-[(E)-2-[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]ethenyl]-1H-pyrazol-3-yl]ethenyl]-1H-benzimidazole has a molecular weight of 449.51 g/mol, XLogP of 5.61, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-2-[5-[(E)-2-[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]ethenyl]-1H-pyrazol-3-yl]ethenyl]-1H-benzimidazole is sourced from PubChem (CID 66571669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).