6-methoxy-2-[4-[5-[4-(6-methoxy-1H-benzimidazol-2-yl)phenoxy]pentoxy]phenyl]-1H-benzimidazole

C33H32N4O4 — CID 24857864

IUPAC6-methoxy-2-[4-[5-[4-(6-methoxy-1H-benzimidazol-2-yl)phenoxy]pentoxy]phenyl]-1H-benzimidazole
SMILESCOc1ccc2nc(-c3ccc(OCCCCCOc4ccc(-c5nc6ccc(OC)cc6[nH]5)cc4)cc3)[nH]c2c1
InChIInChI=1S/C33H32N4O4/c1-38-26-14-16-28-30(20-26)36-32(34-28)22-6-10-24(11-7-22)40-18-4-3-5-19-41-25-12-8-23(9-13-25)33-35-29-17-15-27(39-2)21-31(29)37-33/h6-17,20-21H,3-5,18-19H2,1-2H3,(H,34,36)(H,35,37)
InChIKeyBZXAUEHKGXIWCI-UHFFFAOYSA-N
MW548.64 g/mol
LogP7.42
Rot. Bonds12

About 6-methoxy-2-[4-[5-[4-(6-methoxy-1H-benzimidazol-2-yl)phenoxy]pentoxy]phenyl]-1H-benzimidazole

6-methoxy-2-[4-[5-[4-(6-methoxy-1H-benzimidazol-2-yl)phenoxy]pentoxy]phenyl]-1H-benzimidazole (PubChem CID 24857864) has the molecular formula C33H32N4O4 and a molecular weight of 548.64 g/mol. Its IUPAC name is 6-methoxy-2-[4-[5-[4-(6-methoxy-1H-benzimidazol-2-yl)phenoxy]pentoxy]phenyl]-1H-benzimidazole.

Molecular Properties

Compound Name6-methoxy-2-[4-[5-[4-(6-methoxy-1H-benzimidazol-2-yl)phenoxy]pentoxy]phenyl]-1H-benzimidazole
PubChem CID24857864
Molecular FormulaC33H32N4O4
Molecular Weight548.64 g/mol
Exact Mass548.24
IUPAC Name6-methoxy-2-[4-[5-[4-(6-methoxy-1H-benzimidazol-2-yl)phenoxy]pentoxy]phenyl]-1H-benzimidazole
SMILESCOc1ccc2nc(-c3ccc(OCCCCCOc4ccc(-c5nc6ccc(OC)cc6[nH]5)cc4)cc3)[nH]c2c1
InChIInChI=1S/C33H32N4O4/c1-38-26-14-16-28-30(20-26)36-32(34-28)22-6-10-24(11-7-22)40-18-4-3-5-19-41-25-12-8-23(9-13-25)33-35-29-17-15-27(39-2)21-31(29)37-33/h6-17,20-21H,3-5,18-19H2,1-2H3,(H,34,36)(H,35,37)
InChIKeyBZXAUEHKGXIWCI-UHFFFAOYSA-N
XLogP7.42
TPSA94.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.64
LogP ≤ 57.42
H-Bond Donors ≤ 52
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 6-methoxy-2-[4-[5-[4-(6-methoxy-1H-benzimidazol-2-yl)phenoxy]pentoxy]phenyl]-1H-benzimidazole?
The IUPAC name of 6-methoxy-2-[4-[5-[4-(6-methoxy-1H-benzimidazol-2-yl)phenoxy]pentoxy]phenyl]-1H-benzimidazole (CID 24857864) is 6-methoxy-2-[4-[5-[4-(6-methoxy-1H-benzimidazol-2-yl)phenoxy]pentoxy]phenyl]-1H-benzimidazole.
What is the SMILES notation for 6-methoxy-2-[4-[5-[4-(6-methoxy-1H-benzimidazol-2-yl)phenoxy]pentoxy]phenyl]-1H-benzimidazole?
The canonical SMILES for 6-methoxy-2-[4-[5-[4-(6-methoxy-1H-benzimidazol-2-yl)phenoxy]pentoxy]phenyl]-1H-benzimidazole is COc1ccc2nc(-c3ccc(OCCCCCOc4ccc(-c5nc6ccc(OC)cc6[nH]5)cc4)cc3)[nH]c2c1.
What is the InChIKey of 6-methoxy-2-[4-[5-[4-(6-methoxy-1H-benzimidazol-2-yl)phenoxy]pentoxy]phenyl]-1H-benzimidazole?
The InChIKey is BZXAUEHKGXIWCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N4O4/c1-38-26-14-16-28-30(20-26)36-32(34-28)22-6-10-24(11-7-22)40-18-4-3-5-19-41-25-12-8-23(9-13-25)33-35-29-17-15-27(39-2)21-31(29)37-33/h6-17,20-21H,3-5,18-19H2,1-2H3,(H,34,36)(H,35,37).
What are the key properties of 6-methoxy-2-[4-[5-[4-(6-methoxy-1H-benzimidazol-2-yl)phenoxy]pentoxy]phenyl]-1H-benzimidazole?
6-methoxy-2-[4-[5-[4-(6-methoxy-1H-benzimidazol-2-yl)phenoxy]pentoxy]phenyl]-1H-benzimidazole has a molecular weight of 548.64 g/mol, XLogP of 7.42, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-[4-[5-[4-(6-methoxy-1H-benzimidazol-2-yl)phenoxy]pentoxy]phenyl]-1H-benzimidazole is sourced from PubChem (CID 24857864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).