2-[2-(4-butoxy-3-methoxyphenyl)benzimidazol-1-yl]acetic acid

C20H22N2O4 — CID 20993202

IUPAC2-[2-(4-butoxy-3-methoxyphenyl)benzimidazol-1-yl]acetic acid
SMILESCCCCOc1ccc(-c2nc3ccccc3n2CC(=O)O)cc1OC
InChIInChI=1S/C20H22N2O4/c1-3-4-11-26-17-10-9-14(12-18(17)25-2)20-21-15-7-5-6-8-16(15)22(20)13-19(23)24/h5-10,12H,3-4,11,13H2,1-2H3,(H,23,24)
InChIKeyGXJIXXXUMPKPKF-UHFFFAOYSA-N
MW354.41 g/mol
LogP3.98
Rot. Bonds8

About 2-[2-(4-butoxy-3-methoxyphenyl)benzimidazol-1-yl]acetic acid

2-[2-(4-butoxy-3-methoxyphenyl)benzimidazol-1-yl]acetic acid (PubChem CID 20993202) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is 2-[2-(4-butoxy-3-methoxyphenyl)benzimidazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(4-butoxy-3-methoxyphenyl)benzimidazol-1-yl]acetic acid
PubChem CID20993202
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name2-[2-(4-butoxy-3-methoxyphenyl)benzimidazol-1-yl]acetic acid
SMILESCCCCOc1ccc(-c2nc3ccccc3n2CC(=O)O)cc1OC
InChIInChI=1S/C20H22N2O4/c1-3-4-11-26-17-10-9-14(12-18(17)25-2)20-21-15-7-5-6-8-16(15)22(20)13-19(23)24/h5-10,12H,3-4,11,13H2,1-2H3,(H,23,24)
InChIKeyGXJIXXXUMPKPKF-UHFFFAOYSA-N
XLogP3.98
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3-ethoxy-4-propoxyphenyl)benzimidazol-1-yl]acetic acid
CID 22684801
2-[2-(3-ethoxy-4-methoxyphenyl)benzimidazol-1-yl]acetic acid
CID 20994244
2-[2-[3-[2-(diethylamino)ethoxy]-4-methoxyphenyl]benzimidazol-1-yl]acetic acid
CID 20989989
2-[2-[4-(2-methoxyphenoxy)phenyl]benzimidazol-1-yl]acetic acid
CID 22683022
2-[2-(3,4-dimethoxyphenyl)benzimidazol-1-yl]-N-propylacetamide
CID 17032961
2-[2-(2,5-dimethoxyphenyl)benzimidazol-1-yl]acetic acid
CID 86717111
2-[2-[4-[3-(dimethylamino)propoxy]phenyl]benzimidazol-1-yl]acetic acid
CID 22684807
2-(3,4-dimethoxyphenyl)-1-[3-(4-methoxyphenoxy)propyl]benzimidazole
CID 17001455
2-(3,4-dimethoxyphenyl)-1-[4-(2,4-dimethylphenoxy)butyl]benzimidazole
CID 17001460
2-[2-(3,4-dimethoxyphenyl)benzimidazol-1-yl]-N-(1-phenylethyl)acetamide
CID 17033004
2-[2-(2-methoxynaphthalen-1-yl)benzimidazol-1-yl]acetic acid
CID 20989602
2-(3,4-dimethoxyphenyl)-1-(2-methoxyethyl)benzimidazole
CID 2946907

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-butoxy-3-methoxyphenyl)benzimidazol-1-yl]acetic acid?
The IUPAC name of 2-[2-(4-butoxy-3-methoxyphenyl)benzimidazol-1-yl]acetic acid (CID 20993202) is 2-[2-(4-butoxy-3-methoxyphenyl)benzimidazol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-(4-butoxy-3-methoxyphenyl)benzimidazol-1-yl]acetic acid?
The canonical SMILES for 2-[2-(4-butoxy-3-methoxyphenyl)benzimidazol-1-yl]acetic acid is CCCCOc1ccc(-c2nc3ccccc3n2CC(=O)O)cc1OC.
What is the InChIKey of 2-[2-(4-butoxy-3-methoxyphenyl)benzimidazol-1-yl]acetic acid?
The InChIKey is GXJIXXXUMPKPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-3-4-11-26-17-10-9-14(12-18(17)25-2)20-21-15-7-5-6-8-16(15)22(20)13-19(23)24/h5-10,12H,3-4,11,13H2,1-2H3,(H,23,24).
What are the key properties of 2-[2-(4-butoxy-3-methoxyphenyl)benzimidazol-1-yl]acetic acid?
2-[2-(4-butoxy-3-methoxyphenyl)benzimidazol-1-yl]acetic acid has a molecular weight of 354.41 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-butoxy-3-methoxyphenyl)benzimidazol-1-yl]acetic acid is sourced from PubChem (CID 20993202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).