4-[1-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]benzimidazol-5-yl]benzamide

C27H27N3O4 — CID 71236876

IUPAC4-[1-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]benzimidazol-5-yl]benzamide
SMILESNC(=O)c1ccc(-c2ccc3c(c2)ncn3-c2ccc(OCCOC3CCCCO3)cc2)cc1
InChIInChI=1S/C27H27N3O4/c28-27(31)20-6-4-19(5-7-20)21-8-13-25-24(17-21)29-18-30(25)22-9-11-23(12-10-22)32-15-16-34-26-3-1-2-14-33-26/h4-13,17-18,26H,1-3,14-16H2,(H2,28,31)
InChIKeyFTZAGSDFJZXHFE-UHFFFAOYSA-N
MW457.53 g/mol
LogP4.71
Rot. Bonds8

About 4-[1-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]benzimidazol-5-yl]benzamide

4-[1-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]benzimidazol-5-yl]benzamide (PubChem CID 71236876) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is 4-[1-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]benzimidazol-5-yl]benzamide.

Molecular Properties

Compound Name4-[1-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]benzimidazol-5-yl]benzamide
PubChem CID71236876
Molecular FormulaC27H27N3O4
Molecular Weight457.53 g/mol
Exact Mass457.20
IUPAC Name4-[1-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]benzimidazol-5-yl]benzamide
SMILESNC(=O)c1ccc(-c2ccc3c(c2)ncn3-c2ccc(OCCOC3CCCCO3)cc2)cc1
InChIInChI=1S/C27H27N3O4/c28-27(31)20-6-4-19(5-7-20)21-8-13-25-24(17-21)29-18-30(25)22-9-11-23(12-10-22)32-15-16-34-26-3-1-2-14-33-26/h4-13,17-18,26H,1-3,14-16H2,(H2,28,31)
InChIKeyFTZAGSDFJZXHFE-UHFFFAOYSA-N
XLogP4.71
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]benzimidazol-5-yl]benzamide?
The IUPAC name of 4-[1-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]benzimidazol-5-yl]benzamide (CID 71236876) is 4-[1-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]benzimidazol-5-yl]benzamide.
What is the SMILES notation for 4-[1-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]benzimidazol-5-yl]benzamide?
The canonical SMILES for 4-[1-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]benzimidazol-5-yl]benzamide is NC(=O)c1ccc(-c2ccc3c(c2)ncn3-c2ccc(OCCOC3CCCCO3)cc2)cc1.
What is the InChIKey of 4-[1-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]benzimidazol-5-yl]benzamide?
The InChIKey is FTZAGSDFJZXHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4/c28-27(31)20-6-4-19(5-7-20)21-8-13-25-24(17-21)29-18-30(25)22-9-11-23(12-10-22)32-15-16-34-26-3-1-2-14-33-26/h4-13,17-18,26H,1-3,14-16H2,(H2,28,31).
What are the key properties of 4-[1-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]benzimidazol-5-yl]benzamide?
4-[1-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]benzimidazol-5-yl]benzamide has a molecular weight of 457.53 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]benzimidazol-5-yl]benzamide is sourced from PubChem (CID 71236876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).