7-[3-[6-(1H-benzimidazol-2-yl)-1H-benzimidazol-2-yl]phenoxy]-N-hydroxyheptanamide

C27H27N5O3 — CID 166630201

IUPAC7-[3-[6-(1H-benzimidazol-2-yl)-1H-benzimidazol-2-yl]phenoxy]-N-hydroxyheptanamide
SMILESO=C(CCCCCCOc1cccc(-c2nc3ccc(-c4nc5ccccc5[nH]4)cc3[nH]2)c1)NO
InChIInChI=1S/C27H27N5O3/c33-25(32-34)12-3-1-2-6-15-35-20-9-7-8-18(16-20)26-30-23-14-13-19(17-24(23)31-26)27-28-21-10-4-5-11-22(21)29-27/h4-5,7-11,13-14,16-17,34H,1-3,6,12,15H2,(H,28,29)(H,30,31)(H,32,33)
InChIKeyOFRPIMCNWXHVHW-UHFFFAOYSA-N
MW469.55 g/mol
LogP5.61
Rot. Bonds10

About 7-[3-[6-(1H-benzimidazol-2-yl)-1H-benzimidazol-2-yl]phenoxy]-N-hydroxyheptanamide

7-[3-[6-(1H-benzimidazol-2-yl)-1H-benzimidazol-2-yl]phenoxy]-N-hydroxyheptanamide (PubChem CID 166630201) has the molecular formula C27H27N5O3 and a molecular weight of 469.55 g/mol. Its IUPAC name is 7-[3-[6-(1H-benzimidazol-2-yl)-1H-benzimidazol-2-yl]phenoxy]-N-hydroxyheptanamide.

Molecular Properties

Compound Name7-[3-[6-(1H-benzimidazol-2-yl)-1H-benzimidazol-2-yl]phenoxy]-N-hydroxyheptanamide
PubChem CID166630201
Molecular FormulaC27H27N5O3
Molecular Weight469.55 g/mol
Exact Mass469.21
IUPAC Name7-[3-[6-(1H-benzimidazol-2-yl)-1H-benzimidazol-2-yl]phenoxy]-N-hydroxyheptanamide
SMILESO=C(CCCCCCOc1cccc(-c2nc3ccc(-c4nc5ccccc5[nH]4)cc3[nH]2)c1)NO
InChIInChI=1S/C27H27N5O3/c33-25(32-34)12-3-1-2-6-15-35-20-9-7-8-18(16-20)26-30-23-14-13-19(17-24(23)31-26)27-28-21-10-4-5-11-22(21)29-27/h4-5,7-11,13-14,16-17,34H,1-3,6,12,15H2,(H,28,29)(H,30,31)(H,32,33)
InChIKeyOFRPIMCNWXHVHW-UHFFFAOYSA-N
XLogP5.61
TPSA115.92 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.55
LogP ≤ 55.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[3-[6-(1H-benzimidazol-2-yl)-1H-benzimidazol-2-yl]phenoxy]-N-hydroxyheptanamide?
The IUPAC name of 7-[3-[6-(1H-benzimidazol-2-yl)-1H-benzimidazol-2-yl]phenoxy]-N-hydroxyheptanamide (CID 166630201) is 7-[3-[6-(1H-benzimidazol-2-yl)-1H-benzimidazol-2-yl]phenoxy]-N-hydroxyheptanamide.
What is the SMILES notation for 7-[3-[6-(1H-benzimidazol-2-yl)-1H-benzimidazol-2-yl]phenoxy]-N-hydroxyheptanamide?
The canonical SMILES for 7-[3-[6-(1H-benzimidazol-2-yl)-1H-benzimidazol-2-yl]phenoxy]-N-hydroxyheptanamide is O=C(CCCCCCOc1cccc(-c2nc3ccc(-c4nc5ccccc5[nH]4)cc3[nH]2)c1)NO.
What is the InChIKey of 7-[3-[6-(1H-benzimidazol-2-yl)-1H-benzimidazol-2-yl]phenoxy]-N-hydroxyheptanamide?
The InChIKey is OFRPIMCNWXHVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O3/c33-25(32-34)12-3-1-2-6-15-35-20-9-7-8-18(16-20)26-30-23-14-13-19(17-24(23)31-26)27-28-21-10-4-5-11-22(21)29-27/h4-5,7-11,13-14,16-17,34H,1-3,6,12,15H2,(H,28,29)(H,30,31)(H,32,33).
What are the key properties of 7-[3-[6-(1H-benzimidazol-2-yl)-1H-benzimidazol-2-yl]phenoxy]-N-hydroxyheptanamide?
7-[3-[6-(1H-benzimidazol-2-yl)-1H-benzimidazol-2-yl]phenoxy]-N-hydroxyheptanamide has a molecular weight of 469.55 g/mol, XLogP of 5.61, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[6-(1H-benzimidazol-2-yl)-1H-benzimidazol-2-yl]phenoxy]-N-hydroxyheptanamide is sourced from PubChem (CID 166630201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).