[4-[2-(5,6-dimethylbenzimidazol-1-yl)ethoxy]phenyl]-phenylmethanone;oxalic acid

C26H24N2O6 — CID 2977494

IUPAC[4-[2-(5,6-dimethylbenzimidazol-1-yl)ethoxy]phenyl]-phenylmethanone;oxalic acid
SMILESCc1cc2ncn(CCOc3ccc(C(=O)c4ccccc4)cc3)c2cc1C.O=C(O)C(=O)O
InChIInChI=1S/C24H22N2O2.C2H2O4/c1-17-14-22-23(15-18(17)2)26(16-25-22)12-13-28-21-10-8-20(9-11-21)24(27)19-6-4-3-5-7-19;3-1(4)2(5)6/h3-11,14-16H,12-13H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyDBWWECZUBKQRJC-UHFFFAOYSA-N
MW460.49 g/mol
LogP4.12
Rot. Bonds6

About [4-[2-(5,6-dimethylbenzimidazol-1-yl)ethoxy]phenyl]-phenylmethanone;oxalic acid

[4-[2-(5,6-dimethylbenzimidazol-1-yl)ethoxy]phenyl]-phenylmethanone;oxalic acid (PubChem CID 2977494) has the molecular formula C26H24N2O6 and a molecular weight of 460.49 g/mol. Its IUPAC name is [4-[2-(5,6-dimethylbenzimidazol-1-yl)ethoxy]phenyl]-phenylmethanone;oxalic acid.

Molecular Properties

Compound Name[4-[2-(5,6-dimethylbenzimidazol-1-yl)ethoxy]phenyl]-phenylmethanone;oxalic acid
PubChem CID2977494
Molecular FormulaC26H24N2O6
Molecular Weight460.49 g/mol
Exact Mass460.16
IUPAC Name[4-[2-(5,6-dimethylbenzimidazol-1-yl)ethoxy]phenyl]-phenylmethanone;oxalic acid
SMILESCc1cc2ncn(CCOc3ccc(C(=O)c4ccccc4)cc3)c2cc1C.O=C(O)C(=O)O
InChIInChI=1S/C24H22N2O2.C2H2O4/c1-17-14-22-23(15-18(17)2)26(16-25-22)12-13-28-21-10-8-20(9-11-21)24(27)19-6-4-3-5-7-19;3-1(4)2(5)6/h3-11,14-16H,12-13H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyDBWWECZUBKQRJC-UHFFFAOYSA-N
XLogP4.12
TPSA118.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5,6-dimethyl-1-[2-(2-methylphenoxy)ethyl]benzimidazole
CID 962401
1-[2-(2-butoxyphenoxy)ethyl]-5,6-dimethylbenzimidazole
CID 2231812
3-[2-(5,6-dimethylbenzimidazol-1-yl)ethoxy]benzonitrile
CID 112824317
5,6-dimethyl-1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazole
CID 16995047
2-(5,6-dimethylbenzimidazol-1-yl)ethyl N,N-dimethylcarbamate
CID 91661402
3-(5,6-dimethylbenzimidazol-1-yl)propanoic acid;hydrochloride
CID 16615175
1-[4-[3-(5,6-dimethylbenzimidazol-1-yl)propoxy]-3-methoxyphenyl]ethanone
CID 2977634
1-[4-[3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]ethanone
CID 17472921
1-[2-(2,4-dimethylphenoxy)ethyl]-5,6-dimethylbenzimidazole
CID 16995013
1-[2-(3-bromophenoxy)ethyl]benzimidazole;oxalic acid
CID 2966083
1-[4-[(2R)-3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one
CID 25352629
1-(2-ethoxyethyl)-5,6-dimethylbenzimidazole;hydrochloride
CID 18593123

Frequently Asked Questions

What is the IUPAC name of [4-[2-(5,6-dimethylbenzimidazol-1-yl)ethoxy]phenyl]-phenylmethanone;oxalic acid?
The IUPAC name of [4-[2-(5,6-dimethylbenzimidazol-1-yl)ethoxy]phenyl]-phenylmethanone;oxalic acid (CID 2977494) is [4-[2-(5,6-dimethylbenzimidazol-1-yl)ethoxy]phenyl]-phenylmethanone;oxalic acid.
What is the SMILES notation for [4-[2-(5,6-dimethylbenzimidazol-1-yl)ethoxy]phenyl]-phenylmethanone;oxalic acid?
The canonical SMILES for [4-[2-(5,6-dimethylbenzimidazol-1-yl)ethoxy]phenyl]-phenylmethanone;oxalic acid is Cc1cc2ncn(CCOc3ccc(C(=O)c4ccccc4)cc3)c2cc1C.O=C(O)C(=O)O.
What is the InChIKey of [4-[2-(5,6-dimethylbenzimidazol-1-yl)ethoxy]phenyl]-phenylmethanone;oxalic acid?
The InChIKey is DBWWECZUBKQRJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O2.C2H2O4/c1-17-14-22-23(15-18(17)2)26(16-25-22)12-13-28-21-10-8-20(9-11-21)24(27)19-6-4-3-5-7-19;3-1(4)2(5)6/h3-11,14-16H,12-13H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of [4-[2-(5,6-dimethylbenzimidazol-1-yl)ethoxy]phenyl]-phenylmethanone;oxalic acid?
[4-[2-(5,6-dimethylbenzimidazol-1-yl)ethoxy]phenyl]-phenylmethanone;oxalic acid has a molecular weight of 460.49 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(5,6-dimethylbenzimidazol-1-yl)ethoxy]phenyl]-phenylmethanone;oxalic acid is sourced from PubChem (CID 2977494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).