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

C22H18ClFN2O4 — CID 143996146

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

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Related Compounds

5-[[6-chloro-5-[4-(4-methoxyphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
CID 59267460
5-[[6-chloro-5-(1-methyl-7-propan-2-yl-2,3-dihydroindol-4-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
CID 59267467
1-[4-[2-(3-carboxy-4-methylphenoxy)-6-chloro-1H-benzimidazol-5-yl]phenyl]ethylazanium
CID 59267709
methyl 5-[[6-chloro-5-(3-methylphenyl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoate
CID 70903149
5-[[6-chloro-5-[4-(1,3-thiazol-4-yl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
CID 70903163
methyl 1-[4-[[6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]phenyl]cyclopropane-1-carboxylate
CID 59267657
5-[[5-chloro-6-[2-(2-fluorophenyl)ethynyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
CID 45256862
5-[[6-chloro-5-(7-methoxycarbonyl-1-methylindol-4-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
CID 59267632
5-[(6-chloro-5-quinolin-3-yl-1H-benzimidazol-2-yl)oxy]-2-methylbenzoic acid
CID 59267494
5-[[6-chloro-5-(2-oxo-1H-quinolin-6-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
CID 59267744
5-[[5-chloro-6-[2-(2,4-difluorophenyl)ethynyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
CID 59267798
5-[[6-chloro-5-(4-methylpyridin-1-ium-2-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
CID 59267559

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).