2-[[4-[(2-ethyl-5,7-dimethyl-3H-benzimidazol-4-yl)methyl]phenoxy]methyl]benzoic acid

C26H26N2O3 — CID 67792862

IUPAC2-[[4-[(2-ethyl-5,7-dimethyl-3H-benzimidazol-4-yl)methyl]phenoxy]methyl]benzoic acid
SMILESCCc1nc2c(C)cc(C)c(Cc3ccc(OCc4ccccc4C(=O)O)cc3)c2[nH]1
InChIInChI=1S/C26H26N2O3/c1-4-23-27-24-17(3)13-16(2)22(25(24)28-23)14-18-9-11-20(12-10-18)31-15-19-7-5-6-8-21(19)26(29)30/h5-13H,4,14-15H2,1-3H3,(H,27,28)(H,29,30)
InChIKeyAGFYEMVUJBGIID-UHFFFAOYSA-N
MW414.51 g/mol
LogP5.61
Rot. Bonds7

About 2-[[4-[(2-ethyl-5,7-dimethyl-3H-benzimidazol-4-yl)methyl]phenoxy]methyl]benzoic acid

2-[[4-[(2-ethyl-5,7-dimethyl-3H-benzimidazol-4-yl)methyl]phenoxy]methyl]benzoic acid (PubChem CID 67792862) has the molecular formula C26H26N2O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is 2-[[4-[(2-ethyl-5,7-dimethyl-3H-benzimidazol-4-yl)methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-[(2-ethyl-5,7-dimethyl-3H-benzimidazol-4-yl)methyl]phenoxy]methyl]benzoic acid
PubChem CID67792862
Molecular FormulaC26H26N2O3
Molecular Weight414.51 g/mol
Exact Mass414.19
IUPAC Name2-[[4-[(2-ethyl-5,7-dimethyl-3H-benzimidazol-4-yl)methyl]phenoxy]methyl]benzoic acid
SMILESCCc1nc2c(C)cc(C)c(Cc3ccc(OCc4ccccc4C(=O)O)cc3)c2[nH]1
InChIInChI=1S/C26H26N2O3/c1-4-23-27-24-17(3)13-16(2)22(25(24)28-23)14-18-9-11-20(12-10-18)31-15-19-7-5-6-8-21(19)26(29)30/h5-13H,4,14-15H2,1-3H3,(H,27,28)(H,29,30)
InChIKeyAGFYEMVUJBGIID-UHFFFAOYSA-N
XLogP5.61
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.51
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[4-[(2-ethyl-5,7-dimethyl-3H-benzimidazol-4-yl)methyl]phenoxy]methyl]benzoic acid with MolForge

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Related Compounds

2-[(2-ethyl-3H-benzimidazol-5-yl)oxymethyl]benzoic acid
CID 84816254
2-[(2-ethyl-7-methyl-3H-benzimidazol-5-yl)oxymethyl]-3-methylbenzoic acid
CID 70019080
2-[[4-(2-ethoxy-2-oxoethyl)phenoxy]methyl]benzoic acid
CID 154194947
2-[[4-(carboxymethyl)phenoxy]methyl]benzoic acid;methane
CID 21269133
5-[[4-[(3-carboxy-2-methylphenyl)methoxy]phenyl]methyl]-2-propyl-1H-imidazole-4-carboxylic acid
CID 67871727
acetic acid;2-(phenoxymethyl)benzoic acid
CID 154809758
2-[(4-chloro-3-ethylphenoxy)methyl]benzoic acid
CID 43473200
2-[(6-methyl-3-pyridinyl)oxymethyl]benzoic acid
CID 62073745
2-[(4-bromo-3,5-dimethylphenoxy)methyl]benzoic acid
CID 22687325
2-[[4-(2-carboxy-2-methylpropyl)phenoxy]methyl]benzoic acid
CID 67598632
2-chloro-3-[[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenoxy]methyl]benzoic acid
CID 67794000
2-[(2-ethylphenoxy)methyl]benzoic acid
CID 20987953

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-ethyl-5,7-dimethyl-3H-benzimidazol-4-yl)methyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 2-[[4-[(2-ethyl-5,7-dimethyl-3H-benzimidazol-4-yl)methyl]phenoxy]methyl]benzoic acid (CID 67792862) is 2-[[4-[(2-ethyl-5,7-dimethyl-3H-benzimidazol-4-yl)methyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 2-[[4-[(2-ethyl-5,7-dimethyl-3H-benzimidazol-4-yl)methyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 2-[[4-[(2-ethyl-5,7-dimethyl-3H-benzimidazol-4-yl)methyl]phenoxy]methyl]benzoic acid is CCc1nc2c(C)cc(C)c(Cc3ccc(OCc4ccccc4C(=O)O)cc3)c2[nH]1.
What is the InChIKey of 2-[[4-[(2-ethyl-5,7-dimethyl-3H-benzimidazol-4-yl)methyl]phenoxy]methyl]benzoic acid?
The InChIKey is AGFYEMVUJBGIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O3/c1-4-23-27-24-17(3)13-16(2)22(25(24)28-23)14-18-9-11-20(12-10-18)31-15-19-7-5-6-8-21(19)26(29)30/h5-13H,4,14-15H2,1-3H3,(H,27,28)(H,29,30).
What are the key properties of 2-[[4-[(2-ethyl-5,7-dimethyl-3H-benzimidazol-4-yl)methyl]phenoxy]methyl]benzoic acid?
2-[[4-[(2-ethyl-5,7-dimethyl-3H-benzimidazol-4-yl)methyl]phenoxy]methyl]benzoic acid has a molecular weight of 414.51 g/mol, XLogP of 5.61, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2-ethyl-5,7-dimethyl-3H-benzimidazol-4-yl)methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 67792862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).