2-[4-[4-(2-carboxyphenoxy)phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid

C28H20N2O5 — CID 58073860

IUPAC2-[4-[4-(2-carboxyphenoxy)phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid
SMILESCc1cc(C(=O)O)c2nc(-c3ccc(-c4ccc(Oc5ccccc5C(=O)O)cc4)cc3)[nH]c2c1
InChIInChI=1S/C28H20N2O5/c1-16-14-22(28(33)34)25-23(15-16)29-26(30-25)19-8-6-17(7-9-19)18-10-12-20(13-11-18)35-24-5-3-2-4-21(24)27(31)32/h2-15H,1H3,(H,29,30)(H,31,32)(H,33,34)
InChIKeyZZCNVHMOJRFMFJ-UHFFFAOYSA-N
MW464.48 g/mol
LogP6.39
Rot. Bonds6

About 2-[4-[4-(2-carboxyphenoxy)phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid

2-[4-[4-(2-carboxyphenoxy)phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid (PubChem CID 58073860) has the molecular formula C28H20N2O5 and a molecular weight of 464.48 g/mol. Its IUPAC name is 2-[4-[4-(2-carboxyphenoxy)phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-[4-(2-carboxyphenoxy)phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid
PubChem CID58073860
Molecular FormulaC28H20N2O5
Molecular Weight464.48 g/mol
Exact Mass464.14
IUPAC Name2-[4-[4-(2-carboxyphenoxy)phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid
SMILESCc1cc(C(=O)O)c2nc(-c3ccc(-c4ccc(Oc5ccccc5C(=O)O)cc4)cc3)[nH]c2c1
InChIInChI=1S/C28H20N2O5/c1-16-14-22(28(33)34)25-23(15-16)29-26(30-25)19-8-6-17(7-9-19)18-10-12-20(13-11-18)35-24-5-3-2-4-21(24)27(31)32/h2-15H,1H3,(H,29,30)(H,31,32)(H,33,34)
InChIKeyZZCNVHMOJRFMFJ-UHFFFAOYSA-N
XLogP6.39
TPSA112.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.48
LogP ≤ 56.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2-carboxyphenoxy)phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid?
The IUPAC name of 2-[4-[4-(2-carboxyphenoxy)phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid (CID 58073860) is 2-[4-[4-(2-carboxyphenoxy)phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-[4-[4-(2-carboxyphenoxy)phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 2-[4-[4-(2-carboxyphenoxy)phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid is Cc1cc(C(=O)O)c2nc(-c3ccc(-c4ccc(Oc5ccccc5C(=O)O)cc4)cc3)[nH]c2c1.
What is the InChIKey of 2-[4-[4-(2-carboxyphenoxy)phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid?
The InChIKey is ZZCNVHMOJRFMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N2O5/c1-16-14-22(28(33)34)25-23(15-16)29-26(30-25)19-8-6-17(7-9-19)18-10-12-20(13-11-18)35-24-5-3-2-4-21(24)27(31)32/h2-15H,1H3,(H,29,30)(H,31,32)(H,33,34).
What are the key properties of 2-[4-[4-(2-carboxyphenoxy)phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid?
2-[4-[4-(2-carboxyphenoxy)phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid has a molecular weight of 464.48 g/mol, XLogP of 6.39, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2-carboxyphenoxy)phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 58073860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).