2-[4-[6-[2-(3,4-dimethylphenyl)acetyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenoxy]acetic acid

C27H26N2O4 — CID 58156365

IUPAC2-[4-[6-[2-(3,4-dimethylphenyl)acetyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenoxy]acetic acid
SMILESCc1ccc(CC(=O)c2ccc3nc(-c4c(C)cc(OCC(=O)O)cc4C)[nH]c3c2)cc1C
InChIInChI=1S/C27H26N2O4/c1-15-5-6-19(9-16(15)2)12-24(30)20-7-8-22-23(13-20)29-27(28-22)26-17(3)10-21(11-18(26)4)33-14-25(31)32/h5-11,13H,12,14H2,1-4H3,(H,28,29)(H,31,32)
InChIKeyOOHYFUGVNMGGSX-UHFFFAOYSA-N
MW442.52 g/mol
LogP5.35
Rot. Bonds7

About 2-[4-[6-[2-(3,4-dimethylphenyl)acetyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenoxy]acetic acid

2-[4-[6-[2-(3,4-dimethylphenyl)acetyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenoxy]acetic acid (PubChem CID 58156365) has the molecular formula C27H26N2O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is 2-[4-[6-[2-(3,4-dimethylphenyl)acetyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[6-[2-(3,4-dimethylphenyl)acetyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenoxy]acetic acid
PubChem CID58156365
Molecular FormulaC27H26N2O4
Molecular Weight442.52 g/mol
Exact Mass442.19
IUPAC Name2-[4-[6-[2-(3,4-dimethylphenyl)acetyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenoxy]acetic acid
SMILESCc1ccc(CC(=O)c2ccc3nc(-c4c(C)cc(OCC(=O)O)cc4C)[nH]c3c2)cc1C
InChIInChI=1S/C27H26N2O4/c1-15-5-6-19(9-16(15)2)12-24(30)20-7-8-22-23(13-20)29-27(28-22)26-17(3)10-21(11-18(26)4)33-14-25(31)32/h5-11,13H,12,14H2,1-4H3,(H,28,29)(H,31,32)
InChIKeyOOHYFUGVNMGGSX-UHFFFAOYSA-N
XLogP5.35
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.52
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(2,6-dichlorophenyl)-3H-benzimidazol-5-yl]-2-(3,4-dimethylphenyl)ethanone
CID 58156251
1-[2-(2-chloro-6-methylphenyl)-3H-benzimidazol-5-yl]-2-(3,4-dimethylphenyl)ethanone
CID 58156387
2-(3,4-dimethylphenyl)-1-[2-(2,3-dimethylphenyl)-3H-benzimidazol-5-yl]ethanone
CID 58156357
[3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenyl] 4-methylbenzenesulfonate
CID 58156177
2-[4-[6-[(3,4-dimethylphenyl)carbamoyl]-1H-benzimidazol-2-yl]-3,5-dimethylanilino]acetic acid
CID 66965549
methyl 2-[4-[6-[[(4-chlorobenzoyl)amino]carbamoyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenoxy]acetate
CID 66966773
1-[2-(2,6-dichlorophenyl)-3H-benzimidazol-5-yl]-2-quinolin-6-ylethanone
CID 58156343
2-(3-chlorophenyl)-1-[2-(2,6-dichlorophenyl)-3H-benzimidazol-5-yl]ethanone
CID 58156336
7-[2-[2-(2,6-dichlorophenyl)-3H-benzimidazol-5-yl]-2-oxoethyl]-4-methylchromen-2-one
CID 58156249
1-[2-(2,6-dichlorophenyl)-3H-benzimidazol-5-yl]-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 58156366
2-(4-acetamido-2,6-dimethylphenyl)-N-(3,4-dimethylphenyl)-3H-benzimidazole-5-carboxamide
CID 66965611
2-(4-amino-2,6-dimethylphenyl)-N-(3,4-dimethylphenyl)-3H-benzimidazole-5-carboxamide
CID 141205717

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[2-(3,4-dimethylphenyl)acetyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenoxy]acetic acid?
The IUPAC name of 2-[4-[6-[2-(3,4-dimethylphenyl)acetyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenoxy]acetic acid (CID 58156365) is 2-[4-[6-[2-(3,4-dimethylphenyl)acetyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[6-[2-(3,4-dimethylphenyl)acetyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[6-[2-(3,4-dimethylphenyl)acetyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenoxy]acetic acid is Cc1ccc(CC(=O)c2ccc3nc(-c4c(C)cc(OCC(=O)O)cc4C)[nH]c3c2)cc1C.
What is the InChIKey of 2-[4-[6-[2-(3,4-dimethylphenyl)acetyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenoxy]acetic acid?
The InChIKey is OOHYFUGVNMGGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O4/c1-15-5-6-19(9-16(15)2)12-24(30)20-7-8-22-23(13-20)29-27(28-22)26-17(3)10-21(11-18(26)4)33-14-25(31)32/h5-11,13H,12,14H2,1-4H3,(H,28,29)(H,31,32).
What are the key properties of 2-[4-[6-[2-(3,4-dimethylphenyl)acetyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenoxy]acetic acid?
2-[4-[6-[2-(3,4-dimethylphenyl)acetyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenoxy]acetic acid has a molecular weight of 442.52 g/mol, XLogP of 5.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[2-(3,4-dimethylphenyl)acetyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenoxy]acetic acid is sourced from PubChem (CID 58156365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).