oxalic acid;1-[3-(3-phenoxyphenoxy)propyl]benzimidazole

C24H22N2O6 — CID 2965935

IUPACoxalic acid;1-[3-(3-phenoxyphenoxy)propyl]benzimidazole
SMILESO=C(O)C(=O)O.c1ccc(Oc2cccc(OCCCn3cnc4ccccc43)c2)cc1
InChIInChI=1S/C22H20N2O2.C2H2O4/c1-2-8-18(9-3-1)26-20-11-6-10-19(16-20)25-15-7-14-24-17-23-21-12-4-5-13-22(21)24;3-1(4)2(5)6/h1-6,8-13,16-17H,7,14-15H2;(H,3,4)(H,5,6)
InChIKeyPWRNQWCXHNDSAP-UHFFFAOYSA-N
MW434.45 g/mol
LogP4.45
Rot. Bonds7

About oxalic acid;1-[3-(3-phenoxyphenoxy)propyl]benzimidazole

oxalic acid;1-[3-(3-phenoxyphenoxy)propyl]benzimidazole (PubChem CID 2965935) has the molecular formula C24H22N2O6 and a molecular weight of 434.45 g/mol. Its IUPAC name is oxalic acid;1-[3-(3-phenoxyphenoxy)propyl]benzimidazole.

Molecular Properties

Compound Nameoxalic acid;1-[3-(3-phenoxyphenoxy)propyl]benzimidazole
PubChem CID2965935
Molecular FormulaC24H22N2O6
Molecular Weight434.45 g/mol
Exact Mass434.15
IUPAC Nameoxalic acid;1-[3-(3-phenoxyphenoxy)propyl]benzimidazole
SMILESO=C(O)C(=O)O.c1ccc(Oc2cccc(OCCCn3cnc4ccccc43)c2)cc1
InChIInChI=1S/C22H20N2O2.C2H2O4/c1-2-8-18(9-3-1)26-20-11-6-10-19(16-20)25-15-7-14-24-17-23-21-12-4-5-13-22(21)24;3-1(4)2(5)6/h1-6,8-13,16-17H,7,14-15H2;(H,3,4)(H,5,6)
InChIKeyPWRNQWCXHNDSAP-UHFFFAOYSA-N
XLogP4.45
TPSA110.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3-bromophenoxy)ethyl]benzimidazole;oxalic acid
CID 2966083
1-[3-(3-methylphenoxy)propyl]benzimidazole
CID 2150317
1-[4-(2,4-dimethylphenoxy)butyl]benzimidazole;oxalic acid
CID 2949443
1-[3-(2-methoxy-4-prop-1-enylphenoxy)propyl]benzimidazole;oxalic acid
CID 2966036
1-[4-(4-ethylphenoxy)butyl]benzimidazole
CID 16994975
1-[3-[2-(benzimidazol-1-yl)ethoxy]phenyl]-N-methylmethanamine
CID 62446862
6-(benzimidazol-1-yl)hexane-1-sulfonic acid
CID 18415223
1-(6-chlorohexyl)benzimidazole
CID 62228178
2-hydroxyethyl 3-(benzimidazol-1-yl)propanoate
CID 54016386
benzyl 4-(benzimidazol-1-yl)butanoate
CID 154459478
1-[2-[2-(benzimidazol-1-yl)ethoxy]ethyl]benzimidazole
CID 5190432
1-(18-phenyloctadecyl)benzimidazole
CID 67925718

Frequently Asked Questions

What is the IUPAC name of oxalic acid;1-[3-(3-phenoxyphenoxy)propyl]benzimidazole?
The IUPAC name of oxalic acid;1-[3-(3-phenoxyphenoxy)propyl]benzimidazole (CID 2965935) is oxalic acid;1-[3-(3-phenoxyphenoxy)propyl]benzimidazole.
What is the SMILES notation for oxalic acid;1-[3-(3-phenoxyphenoxy)propyl]benzimidazole?
The canonical SMILES for oxalic acid;1-[3-(3-phenoxyphenoxy)propyl]benzimidazole is O=C(O)C(=O)O.c1ccc(Oc2cccc(OCCCn3cnc4ccccc43)c2)cc1.
What is the InChIKey of oxalic acid;1-[3-(3-phenoxyphenoxy)propyl]benzimidazole?
The InChIKey is PWRNQWCXHNDSAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O2.C2H2O4/c1-2-8-18(9-3-1)26-20-11-6-10-19(16-20)25-15-7-14-24-17-23-21-12-4-5-13-22(21)24;3-1(4)2(5)6/h1-6,8-13,16-17H,7,14-15H2;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;1-[3-(3-phenoxyphenoxy)propyl]benzimidazole?
oxalic acid;1-[3-(3-phenoxyphenoxy)propyl]benzimidazole has a molecular weight of 434.45 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;1-[3-(3-phenoxyphenoxy)propyl]benzimidazole is sourced from PubChem (CID 2965935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).