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

C28H21ClN2O4 — CID 59267460

IUPAC5-[[6-chloro-5-[4-(4-methoxyphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
SMILESCOc1ccc(-c2ccc(-c3cc4nc(Oc5ccc(C)c(C(=O)O)c5)[nH]c4cc3Cl)cc2)cc1
InChIInChI=1S/C28H21ClN2O4/c1-16-3-10-21(13-22(16)27(32)33)35-28-30-25-14-23(24(29)15-26(25)31-28)19-6-4-17(5-7-19)18-8-11-20(34-2)12-9-18/h3-15H,1-2H3,(H,30,31)(H,32,33)
InChIKeyYGOBVKILENNZDR-UHFFFAOYSA-N
MW484.94 g/mol
LogP7.36
Rot. Bonds6

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

5-[[6-chloro-5-[4-(4-methoxyphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid (PubChem CID 59267460) has the molecular formula C28H21ClN2O4 and a molecular weight of 484.94 g/mol. Its IUPAC name is 5-[[6-chloro-5-[4-(4-methoxyphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[[6-chloro-5-[4-(4-methoxyphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
PubChem CID59267460
Molecular FormulaC28H21ClN2O4
Molecular Weight484.94 g/mol
Exact Mass484.12
IUPAC Name5-[[6-chloro-5-[4-(4-methoxyphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
SMILESCOc1ccc(-c2ccc(-c3cc4nc(Oc5ccc(C)c(C(=O)O)c5)[nH]c4cc3Cl)cc2)cc1
InChIInChI=1S/C28H21ClN2O4/c1-16-3-10-21(13-22(16)27(32)33)35-28-30-25-14-23(24(29)15-26(25)31-28)19-6-4-17(5-7-19)18-8-11-20(34-2)12-9-18/h3-15H,1-2H3,(H,30,31)(H,32,33)
InChIKeyYGOBVKILENNZDR-UHFFFAOYSA-N
XLogP7.36
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.94
LogP ≤ 57.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

CID 135567398
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CID 45256693
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CID 60171744
CID 60171744
CID 118053829
CID 118053829
CID 45256689
CID 45256689
CID 59267750
CID 59267750
CID 68659463
CID 68659463
CID 70903174
CID 70903174
CID 44579846
CID 44579846
CID 137640245
CID 137640245
CID 137649820
CID 137649820
CID 72694995
CID 72694995

Frequently Asked Questions

What is the IUPAC name of 5-[[6-chloro-5-[4-(4-methoxyphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
The IUPAC name of 5-[[6-chloro-5-[4-(4-methoxyphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid (CID 59267460) is 5-[[6-chloro-5-[4-(4-methoxyphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid.
What is the SMILES notation for 5-[[6-chloro-5-[4-(4-methoxyphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
The canonical SMILES for 5-[[6-chloro-5-[4-(4-methoxyphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid is COc1ccc(-c2ccc(-c3cc4nc(Oc5ccc(C)c(C(=O)O)c5)[nH]c4cc3Cl)cc2)cc1.
What is the InChIKey of 5-[[6-chloro-5-[4-(4-methoxyphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
The InChIKey is YGOBVKILENNZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClN2O4/c1-16-3-10-21(13-22(16)27(32)33)35-28-30-25-14-23(24(29)15-26(25)31-28)19-6-4-17(5-7-19)18-8-11-20(34-2)12-9-18/h3-15H,1-2H3,(H,30,31)(H,32,33).
What are the key properties of 5-[[6-chloro-5-[4-(4-methoxyphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
5-[[6-chloro-5-[4-(4-methoxyphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid has a molecular weight of 484.94 g/mol, XLogP of 7.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-chloro-5-[4-(4-methoxyphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid is sourced from PubChem (CID 59267460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).