2-[2-(3-ethoxy-4-propoxyphenyl)benzimidazol-1-yl]acetic acid

C20H22N2O4 — CID 22684801

IUPAC2-[2-(3-ethoxy-4-propoxyphenyl)benzimidazol-1-yl]acetic acid
SMILESCCCOc1ccc(-c2nc3ccccc3n2CC(=O)O)cc1OCC
InChIInChI=1S/C20H22N2O4/c1-3-11-26-17-10-9-14(12-18(17)25-4-2)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)
InChIKeyKJBVASRLINGMED-UHFFFAOYSA-N
MW354.41 g/mol
LogP3.98
Rot. Bonds8

About 2-[2-(3-ethoxy-4-propoxyphenyl)benzimidazol-1-yl]acetic acid

2-[2-(3-ethoxy-4-propoxyphenyl)benzimidazol-1-yl]acetic acid (PubChem CID 22684801) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is 2-[2-(3-ethoxy-4-propoxyphenyl)benzimidazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(3-ethoxy-4-propoxyphenyl)benzimidazol-1-yl]acetic acid
PubChem CID22684801
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name2-[2-(3-ethoxy-4-propoxyphenyl)benzimidazol-1-yl]acetic acid
SMILESCCCOc1ccc(-c2nc3ccccc3n2CC(=O)O)cc1OCC
InChIInChI=1S/C20H22N2O4/c1-3-11-26-17-10-9-14(12-18(17)25-4-2)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)
InChIKeyKJBVASRLINGMED-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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-ethoxy-4-propoxyphenyl)benzimidazol-1-yl]acetic acid?
The IUPAC name of 2-[2-(3-ethoxy-4-propoxyphenyl)benzimidazol-1-yl]acetic acid (CID 22684801) is 2-[2-(3-ethoxy-4-propoxyphenyl)benzimidazol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-(3-ethoxy-4-propoxyphenyl)benzimidazol-1-yl]acetic acid?
The canonical SMILES for 2-[2-(3-ethoxy-4-propoxyphenyl)benzimidazol-1-yl]acetic acid is CCCOc1ccc(-c2nc3ccccc3n2CC(=O)O)cc1OCC.
What is the InChIKey of 2-[2-(3-ethoxy-4-propoxyphenyl)benzimidazol-1-yl]acetic acid?
The InChIKey is KJBVASRLINGMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-3-11-26-17-10-9-14(12-18(17)25-4-2)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-(3-ethoxy-4-propoxyphenyl)benzimidazol-1-yl]acetic acid?
2-[2-(3-ethoxy-4-propoxyphenyl)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-(3-ethoxy-4-propoxyphenyl)benzimidazol-1-yl]acetic acid is sourced from PubChem (CID 22684801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).