3-cyano-2-[7-methoxy-2-[(2-methoxyphenoxy)methyl]-1H-benzimidazol-4-yl]butanoic acid

C21H21N3O5 — CID 67644685

IUPAC3-cyano-2-[7-methoxy-2-[(2-methoxyphenoxy)methyl]-1H-benzimidazol-4-yl]butanoic acid
SMILESCOc1ccccc1OCc1nc2c(C(C(=O)O)C(C)C#N)ccc(OC)c2[nH]1
InChIInChI=1S/C21H21N3O5/c1-12(10-22)18(21(25)26)13-8-9-16(28-3)20-19(13)23-17(24-20)11-29-15-7-5-4-6-14(15)27-2/h4-9,12,18H,11H2,1-3H3,(H,23,24)(H,25,26)
InChIKeyPTUFHBPCPYHYHL-UHFFFAOYSA-N
MW395.42 g/mol
LogP3.49
Rot. Bonds8

About 3-cyano-2-[7-methoxy-2-[(2-methoxyphenoxy)methyl]-1H-benzimidazol-4-yl]butanoic acid

3-cyano-2-[7-methoxy-2-[(2-methoxyphenoxy)methyl]-1H-benzimidazol-4-yl]butanoic acid (PubChem CID 67644685) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is 3-cyano-2-[7-methoxy-2-[(2-methoxyphenoxy)methyl]-1H-benzimidazol-4-yl]butanoic acid.

Molecular Properties

Compound Name3-cyano-2-[7-methoxy-2-[(2-methoxyphenoxy)methyl]-1H-benzimidazol-4-yl]butanoic acid
PubChem CID67644685
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Name3-cyano-2-[7-methoxy-2-[(2-methoxyphenoxy)methyl]-1H-benzimidazol-4-yl]butanoic acid
SMILESCOc1ccccc1OCc1nc2c(C(C(=O)O)C(C)C#N)ccc(OC)c2[nH]1
InChIInChI=1S/C21H21N3O5/c1-12(10-22)18(21(25)26)13-8-9-16(28-3)20-19(13)23-17(24-20)11-29-15-7-5-4-6-14(15)27-2/h4-9,12,18H,11H2,1-3H3,(H,23,24)(H,25,26)
InChIKeyPTUFHBPCPYHYHL-UHFFFAOYSA-N
XLogP3.49
TPSA117.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-cyano-2-[7-methoxy-2-[(2-methoxyphenoxy)methyl]-1H-benzimidazol-4-yl]butanoic acid with MolForge

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Related Compounds

methyl 7-methoxy-2-[(2-methoxyphenoxy)methyl]-1H-benzimidazole-4-carboxylate
CID 22663333
tert-butyl 3-[[7-methoxy-2-[(2-methoxyphenoxy)methyl]-1H-benzimidazol-4-yl]-pyridin-3-ylmethyl]-2-oxopyrrolidine-1-carboxylate
CID 54061521
methyl 3-cyano-2-(7-methoxy-2-phenyl-1H-benzimidazol-4-yl)propanoate
CID 57287312
(2S)-2-(1H-benzimidazol-2-yl)-5-(2-methoxyphenoxy)-3-oxopentanenitrile
CID 40633292
3-(2-methoxyphenoxy)-2-methylpropanoic acid
CID 43537701
2-ethyl-4,7-dimethoxy-1H-benzimidazole
CID 67341831
5-chloro-2-[(2-methoxyphenoxy)methyl]pyrimidine-4-carboxylic acid
CID 82168643
3-(2-methoxyphenoxy)-2-(2-methoxyphenyl)propanoic acid
CID 117244346
(2R)-2-(2-methoxyphenyl)-3-oxopentanenitrile
CID 93260273
7-methoxy-2-(1-phenylethyl)-1H-benzimidazole-4-carboxylic acid
CID 22663413
2-amino-4-[(2-methoxyphenoxy)methyl]-6-methylpyrimidine-5-carbohydrazide
CID 54851833
(2R)-2-[3-(2-methoxyphenoxy)propanoylamino]-3-methylbutanoic acid
CID 92923984

Frequently Asked Questions

What is the IUPAC name of 3-cyano-2-[7-methoxy-2-[(2-methoxyphenoxy)methyl]-1H-benzimidazol-4-yl]butanoic acid?
The IUPAC name of 3-cyano-2-[7-methoxy-2-[(2-methoxyphenoxy)methyl]-1H-benzimidazol-4-yl]butanoic acid (CID 67644685) is 3-cyano-2-[7-methoxy-2-[(2-methoxyphenoxy)methyl]-1H-benzimidazol-4-yl]butanoic acid.
What is the SMILES notation for 3-cyano-2-[7-methoxy-2-[(2-methoxyphenoxy)methyl]-1H-benzimidazol-4-yl]butanoic acid?
The canonical SMILES for 3-cyano-2-[7-methoxy-2-[(2-methoxyphenoxy)methyl]-1H-benzimidazol-4-yl]butanoic acid is COc1ccccc1OCc1nc2c(C(C(=O)O)C(C)C#N)ccc(OC)c2[nH]1.
What is the InChIKey of 3-cyano-2-[7-methoxy-2-[(2-methoxyphenoxy)methyl]-1H-benzimidazol-4-yl]butanoic acid?
The InChIKey is PTUFHBPCPYHYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-12(10-22)18(21(25)26)13-8-9-16(28-3)20-19(13)23-17(24-20)11-29-15-7-5-4-6-14(15)27-2/h4-9,12,18H,11H2,1-3H3,(H,23,24)(H,25,26).
What are the key properties of 3-cyano-2-[7-methoxy-2-[(2-methoxyphenoxy)methyl]-1H-benzimidazol-4-yl]butanoic acid?
3-cyano-2-[7-methoxy-2-[(2-methoxyphenoxy)methyl]-1H-benzimidazol-4-yl]butanoic acid has a molecular weight of 395.42 g/mol, XLogP of 3.49, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-2-[7-methoxy-2-[(2-methoxyphenoxy)methyl]-1H-benzimidazol-4-yl]butanoic acid is sourced from PubChem (CID 67644685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).