6-[2-phenyl-3-(3-phenylprop-2-enyl)benzimidazol-5-yl]oxyhexanoic acid

C56H56N4O6 — CID 158737659

IUPAC6-[2-phenyl-3-(3-phenylprop-2-enyl)benzimidazol-5-yl]oxyhexanoic acid
SMILESO=C(O)CCCCCOc1ccc2nc(-c3ccccc3)n(CC=Cc3ccccc3)c2c1.O=C(O)CCCCCOc1ccc2nc(-c3ccccc3)n(CC=Cc3ccccc3)c2c1
InChIInChI=1S/2C28H28N2O3/c2*31-27(32)16-8-3-9-20-33-24-17-18-25-26(21-24)30(19-10-13-22-11-4-1-5-12-22)28(29-25)23-14-6-2-7-15-23/h2*1-2,4-7,10-15,17-18,21H,3,8-9,16,19-20H2,(H,31,32)
InChIKeyILWPUWWKZFINKC-UHFFFAOYSA-N
MW881.09 g/mol
LogP12.88
Rot. Bonds22

About 6-[2-phenyl-3-(3-phenylprop-2-enyl)benzimidazol-5-yl]oxyhexanoic acid

6-[2-phenyl-3-(3-phenylprop-2-enyl)benzimidazol-5-yl]oxyhexanoic acid (PubChem CID 158737659) has the molecular formula C56H56N4O6 and a molecular weight of 881.09 g/mol. Its IUPAC name is 6-[2-phenyl-3-(3-phenylprop-2-enyl)benzimidazol-5-yl]oxyhexanoic acid.

Molecular Properties

Compound Name6-[2-phenyl-3-(3-phenylprop-2-enyl)benzimidazol-5-yl]oxyhexanoic acid
PubChem CID158737659
Molecular FormulaC56H56N4O6
Molecular Weight881.09 g/mol
Exact Mass880.42
IUPAC Name6-[2-phenyl-3-(3-phenylprop-2-enyl)benzimidazol-5-yl]oxyhexanoic acid
SMILESO=C(O)CCCCCOc1ccc2nc(-c3ccccc3)n(CC=Cc3ccccc3)c2c1.O=C(O)CCCCCOc1ccc2nc(-c3ccccc3)n(CC=Cc3ccccc3)c2c1
InChIInChI=1S/2C28H28N2O3/c2*31-27(32)16-8-3-9-20-33-24-17-18-25-26(21-24)30(19-10-13-22-11-4-1-5-12-22)28(29-25)23-14-6-2-7-15-23/h2*1-2,4-7,10-15,17-18,21H,3,8-9,16,19-20H2,(H,31,32)
InChIKeyILWPUWWKZFINKC-UHFFFAOYSA-N
XLogP12.88
TPSA128.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.09
LogP ≤ 512.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-(2-phenyl-1-prop-2-enylbenzimidazol-5-yl)oxyhexanoic acid
CID 10292238
5-(2,3-diphenylbenzimidazol-5-yl)oxypentanoic acid
CID 15296805
methyl 6-(3-methyl-2-phenylbenzimidazol-5-yl)oxyhexanoate;methyl 6-(2-phenyl-3-propylbenzimidazol-5-yl)oxyhexanoate
CID 158789257
methyl 7-(2,3-diphenylbenzimidazol-5-yl)oxyheptanoate
CID 10202839
7-naphthalen-2-yloxyheptanoic acid
CID 39371628
ethyl 4-(2,3-diphenylbenzimidazol-5-yl)oxybutanoate
CID 15296815
methyl 6-[3-(3-methylphenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoate
CID 10296194
9-(4-phenylphenoxy)nonanoic acid
CID 66874790
N-cyclobutyl-6-[3-(3,4-dimethylphenyl)-2-phenylbenzimidazol-5-yl]oxyhexanamide
CID 10184418
2-(4-chlorophenyl)-1-[(E)-3-phenylprop-2-enyl]benzimidazole
CID 17001023
5-[2-(4-methoxyphenyl)benzimidazol-1-yl]pentanoic acid
CID 57458903
methyl 6-[2-(3-methylphenyl)-3-phenylbenzimidazol-5-yl]oxyhexanoate
CID 67366010

Frequently Asked Questions

What is the IUPAC name of 6-[2-phenyl-3-(3-phenylprop-2-enyl)benzimidazol-5-yl]oxyhexanoic acid?
The IUPAC name of 6-[2-phenyl-3-(3-phenylprop-2-enyl)benzimidazol-5-yl]oxyhexanoic acid (CID 158737659) is 6-[2-phenyl-3-(3-phenylprop-2-enyl)benzimidazol-5-yl]oxyhexanoic acid.
What is the SMILES notation for 6-[2-phenyl-3-(3-phenylprop-2-enyl)benzimidazol-5-yl]oxyhexanoic acid?
The canonical SMILES for 6-[2-phenyl-3-(3-phenylprop-2-enyl)benzimidazol-5-yl]oxyhexanoic acid is O=C(O)CCCCCOc1ccc2nc(-c3ccccc3)n(CC=Cc3ccccc3)c2c1.O=C(O)CCCCCOc1ccc2nc(-c3ccccc3)n(CC=Cc3ccccc3)c2c1.
What is the InChIKey of 6-[2-phenyl-3-(3-phenylprop-2-enyl)benzimidazol-5-yl]oxyhexanoic acid?
The InChIKey is ILWPUWWKZFINKC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H28N2O3/c2*31-27(32)16-8-3-9-20-33-24-17-18-25-26(21-24)30(19-10-13-22-11-4-1-5-12-22)28(29-25)23-14-6-2-7-15-23/h2*1-2,4-7,10-15,17-18,21H,3,8-9,16,19-20H2,(H,31,32).
What are the key properties of 6-[2-phenyl-3-(3-phenylprop-2-enyl)benzimidazol-5-yl]oxyhexanoic acid?
6-[2-phenyl-3-(3-phenylprop-2-enyl)benzimidazol-5-yl]oxyhexanoic acid has a molecular weight of 881.09 g/mol, XLogP of 12.88, 22 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-phenyl-3-(3-phenylprop-2-enyl)benzimidazol-5-yl]oxyhexanoic acid is sourced from PubChem (CID 158737659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).