3-[4-(6-carbamoyl-1H-benzimidazol-2-yl)phenoxy]benzoic acid

C21H15N3O4 — CID 10133911

IUPAC3-[4-(6-carbamoyl-1H-benzimidazol-2-yl)phenoxy]benzoic acid
SMILESNC(=O)c1ccc2nc(-c3ccc(Oc4cccc(C(=O)O)c4)cc3)[nH]c2c1
InChIInChI=1S/C21H15N3O4/c22-19(25)13-6-9-17-18(11-13)24-20(23-17)12-4-7-15(8-5-12)28-16-3-1-2-14(10-16)21(26)27/h1-11H,(H2,22,25)(H,23,24)(H,26,27)
InChIKeyPMRXAXHHFVVMHO-UHFFFAOYSA-N
MW373.37 g/mol
LogP3.82
Rot. Bonds5

About 3-[4-(6-carbamoyl-1H-benzimidazol-2-yl)phenoxy]benzoic acid

3-[4-(6-carbamoyl-1H-benzimidazol-2-yl)phenoxy]benzoic acid (PubChem CID 10133911) has the molecular formula C21H15N3O4 and a molecular weight of 373.37 g/mol. Its IUPAC name is 3-[4-(6-carbamoyl-1H-benzimidazol-2-yl)phenoxy]benzoic acid.

Molecular Properties

Compound Name3-[4-(6-carbamoyl-1H-benzimidazol-2-yl)phenoxy]benzoic acid
PubChem CID10133911
Molecular FormulaC21H15N3O4
Molecular Weight373.37 g/mol
Exact Mass373.11
IUPAC Name3-[4-(6-carbamoyl-1H-benzimidazol-2-yl)phenoxy]benzoic acid
SMILESNC(=O)c1ccc2nc(-c3ccc(Oc4cccc(C(=O)O)c4)cc3)[nH]c2c1
InChIInChI=1S/C21H15N3O4/c22-19(25)13-6-9-17-18(11-13)24-20(23-17)12-4-7-15(8-5-12)28-16-3-1-2-14(10-16)21(26)27/h1-11H,(H2,22,25)(H,23,24)(H,26,27)
InChIKeyPMRXAXHHFVVMHO-UHFFFAOYSA-N
XLogP3.82
TPSA118.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(6-carbamoyl-1H-benzimidazol-2-yl)phenoxy]benzoic acid?
The IUPAC name of 3-[4-(6-carbamoyl-1H-benzimidazol-2-yl)phenoxy]benzoic acid (CID 10133911) is 3-[4-(6-carbamoyl-1H-benzimidazol-2-yl)phenoxy]benzoic acid.
What is the SMILES notation for 3-[4-(6-carbamoyl-1H-benzimidazol-2-yl)phenoxy]benzoic acid?
The canonical SMILES for 3-[4-(6-carbamoyl-1H-benzimidazol-2-yl)phenoxy]benzoic acid is NC(=O)c1ccc2nc(-c3ccc(Oc4cccc(C(=O)O)c4)cc3)[nH]c2c1.
What is the InChIKey of 3-[4-(6-carbamoyl-1H-benzimidazol-2-yl)phenoxy]benzoic acid?
The InChIKey is PMRXAXHHFVVMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O4/c22-19(25)13-6-9-17-18(11-13)24-20(23-17)12-4-7-15(8-5-12)28-16-3-1-2-14(10-16)21(26)27/h1-11H,(H2,22,25)(H,23,24)(H,26,27).
What are the key properties of 3-[4-(6-carbamoyl-1H-benzimidazol-2-yl)phenoxy]benzoic acid?
3-[4-(6-carbamoyl-1H-benzimidazol-2-yl)phenoxy]benzoic acid has a molecular weight of 373.37 g/mol, XLogP of 3.82, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(6-carbamoyl-1H-benzimidazol-2-yl)phenoxy]benzoic acid is sourced from PubChem (CID 10133911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).