5-[[6-chloro-5-[4-[(1-ethyltriazol-4-yl)methoxy]phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid

C26H22ClN5O4 — CID 171638757

About 5-[[6-chloro-5-[4-[(1-ethyltriazol-4-yl)methoxy]phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid

5-[[6-chloro-5-[4-[(1-ethyltriazol-4-yl)methoxy]phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid (PubChem CID 171638757) has the molecular formula C26H22ClN5O4 and a molecular weight of 503.95 g/mol. Its IUPAC name is 5-[[6-chloro-5-[4-[(1-ethyltriazol-4-yl)methoxy]phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid.

Molecular Properties

• Compound Name: 5-[[6-chloro-5-[4-[(1-ethyltriazol-4-yl)methoxy]phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
• PubChem CID: 171638757
• Molecular Formula: C26H22ClN5O4
• Molecular Weight: 503.95 g/mol
• Exact Mass: 503.14
• IUPAC Name: 5-[[6-chloro-5-[4-[(1-ethyltriazol-4-yl)methoxy]phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
• SMILES: CCn1cc(COc2ccc(-c3cc4nc(Oc5ccc(C)c(C(=O)O)c5)[nH]c4cc3Cl)cc2)nn1
• InChI: InChI=1S/C26H22ClN5O4/c1-3-32-13-17(30-31-32)14-35-18-8-5-16(6-9-18)21-11-23-24(12-22(21)27)29-26(28-23)36-19-7-4-15(2)20(10-19)25(33)34/h4-13H,3,14H2,1-2H3,(H,28,29)(H,33,34)
• InChIKey: GOTBKPDGAZUMJB-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 115.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.95
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[[6-chloro-5-[4-[(1-ethyltriazol-4-yl)methoxy]phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?

The IUPAC name of 5-[[6-chloro-5-[4-[(1-ethyltriazol-4-yl)methoxy]phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid (CID 171638757) is 5-[[6-chloro-5-[4-[(1-ethyltriazol-4-yl)methoxy]phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid.

What is the SMILES notation for 5-[[6-chloro-5-[4-[(1-ethyltriazol-4-yl)methoxy]phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?

The canonical SMILES for 5-[[6-chloro-5-[4-[(1-ethyltriazol-4-yl)methoxy]phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid is CCn1cc(COc2ccc(-c3cc4nc(Oc5ccc(C)c(C(=O)O)c5)[nH]c4cc3Cl)cc2)nn1.

What is the InChIKey of 5-[[6-chloro-5-[4-[(1-ethyltriazol-4-yl)methoxy]phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?

The InChIKey is GOTBKPDGAZUMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN5O4/c1-3-32-13-17(30-31-32)14-35-18-8-5-16(6-9-18)21-11-23-24(12-22(21)27)29-26(28-23)36-19-7-4-15(2)20(10-19)25(33)34/h4-13H,3,14H2,1-2H3,(H,28,29)(H,33,34).

What are the key properties of 5-[[6-chloro-5-[4-[(1-ethyltriazol-4-yl)methoxy]phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?

5-[[6-chloro-5-[4-[(1-ethyltriazol-4-yl)methoxy]phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid has a molecular weight of 503.95 g/mol, XLogP of 5.87, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[6-chloro-5-[4-[(1-ethyltriazol-4-yl)methoxy]phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid is sourced from PubChem (CID 171638757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).