Skip to content

5-[[6-chloro-5-(2-fluoro-4-methoxyphenyl)-1H-benzimidazol-2-yl]oxy]-2-methylcyclohexa-1,5-diene-1-carboxylic acid

C22H18ClFN2O4 — CID 143996146

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-[[6-chloro-5-(2-fluoro-4-methoxyphenyl)-1H-benzimidazol-2-yl]oxy]-2-methylcyclohexa-1,5-diene-1-carboxylic acid
SMILESCOc1ccc(-c2cc3nc(OC4=CC(C(=O)O)=C(C)CC4)[nH]c3cc2Cl)c(F)c1
InChIInChI=1S/C22H18ClFN2O4/c1-11-3-4-13(7-15(11)21(27)28)30-22-25-19-9-16(17(23)10-20(19)26-22)14-6-5-12(29-2)8-18(14)24/h5-10H,3-4H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyXGCTWRQMCDFSRE-UHFFFAOYSA-N
MW428.85 g/mol
LogP5.49
Rot. Bonds5

About 5-[[6-chloro-5-(2-fluoro-4-methoxyphenyl)-1H-benzimidazol-2-yl]oxy]-2-methylcyclohexa-1,5-diene-1-carboxylic acid

5-[[6-chloro-5-(2-fluoro-4-methoxyphenyl)-1H-benzimidazol-2-yl]oxy]-2-methylcyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 143996146) has the molecular formula C22H18ClFN2O4 and a molecular weight of 428.85 g/mol. Its IUPAC name is 5-[[6-chloro-5-(2-fluoro-4-methoxyphenyl)-1H-benzimidazol-2-yl]oxy]-2-methylcyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name5-[[6-chloro-5-(2-fluoro-4-methoxyphenyl)-1H-benzimidazol-2-yl]oxy]-2-methylcyclohexa-1,5-diene-1-carboxylic acid
PubChem CID143996146
Molecular FormulaC22H18ClFN2O4
Molecular Weight428.85 g/mol
Exact Mass428.09
IUPAC Name5-[[6-chloro-5-(2-fluoro-4-methoxyphenyl)-1H-benzimidazol-2-yl]oxy]-2-methylcyclohexa-1,5-diene-1-carboxylic acid
SMILESCOc1ccc(-c2cc3nc(OC4=CC(C(=O)O)=C(C)CC4)[nH]c3cc2Cl)c(F)c1
InChIInChI=1S/C22H18ClFN2O4/c1-11-3-4-13(7-15(11)21(27)28)30-22-25-19-9-16(17(23)10-20(19)26-22)14-6-5-12(29-2)8-18(14)24/h5-10H,3-4H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyXGCTWRQMCDFSRE-UHFFFAOYSA-N
XLogP5.49
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.85
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[[6-chloro-5-(2-fluoro-4-methoxyphenyl)-1H-benzimidazol-2-yl]oxy]-2-methylcyclohexa-1,5-diene-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[6-chloro-5-(2-fluoro-4-methoxyphenyl)-1H-benzimidazol-2-yl]oxy]-2-methylcyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of 5-[[6-chloro-5-(2-fluoro-4-methoxyphenyl)-1H-benzimidazol-2-yl]oxy]-2-methylcyclohexa-1,5-diene-1-carboxylic acid (CID 143996146) is 5-[[6-chloro-5-(2-fluoro-4-methoxyphenyl)-1H-benzimidazol-2-yl]oxy]-2-methylcyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for 5-[[6-chloro-5-(2-fluoro-4-methoxyphenyl)-1H-benzimidazol-2-yl]oxy]-2-methylcyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for 5-[[6-chloro-5-(2-fluoro-4-methoxyphenyl)-1H-benzimidazol-2-yl]oxy]-2-methylcyclohexa-1,5-diene-1-carboxylic acid is COc1ccc(-c2cc3nc(OC4=CC(C(=O)O)=C(C)CC4)[nH]c3cc2Cl)c(F)c1.
What is the InChIKey of 5-[[6-chloro-5-(2-fluoro-4-methoxyphenyl)-1H-benzimidazol-2-yl]oxy]-2-methylcyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is XGCTWRQMCDFSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN2O4/c1-11-3-4-13(7-15(11)21(27)28)30-22-25-19-9-16(17(23)10-20(19)26-22)14-6-5-12(29-2)8-18(14)24/h5-10H,3-4H2,1-2H3,(H,25,26)(H,27,28).
What are the key properties of 5-[[6-chloro-5-(2-fluoro-4-methoxyphenyl)-1H-benzimidazol-2-yl]oxy]-2-methylcyclohexa-1,5-diene-1-carboxylic acid?
5-[[6-chloro-5-(2-fluoro-4-methoxyphenyl)-1H-benzimidazol-2-yl]oxy]-2-methylcyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 428.85 g/mol, XLogP of 5.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-chloro-5-(2-fluoro-4-methoxyphenyl)-1H-benzimidazol-2-yl]oxy]-2-methylcyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 143996146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

How this page is built: methodology · editorial policy & corrections.

For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.