5-[[5-chloro-6-[2-(2,4-difluorophenyl)ethynyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid

C23H13ClF2N2O3 — CID 59267798

IUPAC5-[[5-chloro-6-[2-(2,4-difluorophenyl)ethynyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
SMILESCc1ccc(Oc2nc3cc(Cl)c(C#Cc4ccc(F)cc4F)cc3[nH]2)cc1C(=O)O
InChIInChI=1S/C23H13ClF2N2O3/c1-12-2-7-16(10-17(12)22(29)30)31-23-27-20-8-14(18(24)11-21(20)28-23)4-3-13-5-6-15(25)9-19(13)26/h2,5-11H,1H3,(H,27,28)(H,29,30)
InChIKeyFTDIHRPSNIWVRM-UHFFFAOYSA-N
MW438.82 g/mol
LogP5.69
Rot. Bonds3

About 5-[[5-chloro-6-[2-(2,4-difluorophenyl)ethynyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid

5-[[5-chloro-6-[2-(2,4-difluorophenyl)ethynyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid (PubChem CID 59267798) has the molecular formula C23H13ClF2N2O3 and a molecular weight of 438.82 g/mol. Its IUPAC name is 5-[[5-chloro-6-[2-(2,4-difluorophenyl)ethynyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[[5-chloro-6-[2-(2,4-difluorophenyl)ethynyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
PubChem CID59267798
Molecular FormulaC23H13ClF2N2O3
Molecular Weight438.82 g/mol
Exact Mass438.06
IUPAC Name5-[[5-chloro-6-[2-(2,4-difluorophenyl)ethynyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
SMILESCc1ccc(Oc2nc3cc(Cl)c(C#Cc4ccc(F)cc4F)cc3[nH]2)cc1C(=O)O
InChIInChI=1S/C23H13ClF2N2O3/c1-12-2-7-16(10-17(12)22(29)30)31-23-27-20-8-14(18(24)11-21(20)28-23)4-3-13-5-6-15(25)9-19(13)26/h2,5-11H,1H3,(H,27,28)(H,29,30)
InChIKeyFTDIHRPSNIWVRM-UHFFFAOYSA-N
XLogP5.69
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.82
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-chloro-6-[2-(2,4-difluorophenyl)ethynyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
The IUPAC name of 5-[[5-chloro-6-[2-(2,4-difluorophenyl)ethynyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid (CID 59267798) is 5-[[5-chloro-6-[2-(2,4-difluorophenyl)ethynyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid.
What is the SMILES notation for 5-[[5-chloro-6-[2-(2,4-difluorophenyl)ethynyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
The canonical SMILES for 5-[[5-chloro-6-[2-(2,4-difluorophenyl)ethynyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid is Cc1ccc(Oc2nc3cc(Cl)c(C#Cc4ccc(F)cc4F)cc3[nH]2)cc1C(=O)O.
What is the InChIKey of 5-[[5-chloro-6-[2-(2,4-difluorophenyl)ethynyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
The InChIKey is FTDIHRPSNIWVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13ClF2N2O3/c1-12-2-7-16(10-17(12)22(29)30)31-23-27-20-8-14(18(24)11-21(20)28-23)4-3-13-5-6-15(25)9-19(13)26/h2,5-11H,1H3,(H,27,28)(H,29,30).
What are the key properties of 5-[[5-chloro-6-[2-(2,4-difluorophenyl)ethynyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
5-[[5-chloro-6-[2-(2,4-difluorophenyl)ethynyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid has a molecular weight of 438.82 g/mol, XLogP of 5.69, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-chloro-6-[2-(2,4-difluorophenyl)ethynyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid is sourced from PubChem (CID 59267798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).