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

C23H19N3O4 — CID 10111653

IUPAC3-[4-[4-(6-carbamoyl-1H-benzimidazol-2-yl)phenoxy]phenyl]propanoic acid
SMILESNC(=O)c1ccc2nc(-c3ccc(Oc4ccc(CCC(=O)O)cc4)cc3)[nH]c2c1
InChIInChI=1S/C23H19N3O4/c24-22(29)16-6-11-19-20(13-16)26-23(25-19)15-4-9-18(10-5-15)30-17-7-1-14(2-8-17)3-12-21(27)28/h1-2,4-11,13H,3,12H2,(H2,24,29)(H,25,26)(H,27,28)
InChIKeyQELFWESNQXCDSC-UHFFFAOYSA-N
MW401.42 g/mol
LogP4.14
Rot. Bonds7

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

3-[4-[4-(6-carbamoyl-1H-benzimidazol-2-yl)phenoxy]phenyl]propanoic acid (PubChem CID 10111653) has the molecular formula C23H19N3O4 and a molecular weight of 401.42 g/mol. Its IUPAC name is 3-[4-[4-(6-carbamoyl-1H-benzimidazol-2-yl)phenoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[4-(6-carbamoyl-1H-benzimidazol-2-yl)phenoxy]phenyl]propanoic acid
PubChem CID10111653
Molecular FormulaC23H19N3O4
Molecular Weight401.42 g/mol
Exact Mass401.14
IUPAC Name3-[4-[4-(6-carbamoyl-1H-benzimidazol-2-yl)phenoxy]phenyl]propanoic acid
SMILESNC(=O)c1ccc2nc(-c3ccc(Oc4ccc(CCC(=O)O)cc4)cc3)[nH]c2c1
InChIInChI=1S/C23H19N3O4/c24-22(29)16-6-11-19-20(13-16)26-23(25-19)15-4-9-18(10-5-15)30-17-7-1-14(2-8-17)3-12-21(27)28/h1-2,4-11,13H,3,12H2,(H2,24,29)(H,25,26)(H,27,28)
InChIKeyQELFWESNQXCDSC-UHFFFAOYSA-N
XLogP4.14
TPSA118.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(6-carbamoyl-1H-benzimidazol-2-yl)phenoxy]phenyl]propanoic acid?
The IUPAC name of 3-[4-[4-(6-carbamoyl-1H-benzimidazol-2-yl)phenoxy]phenyl]propanoic acid (CID 10111653) is 3-[4-[4-(6-carbamoyl-1H-benzimidazol-2-yl)phenoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[4-(6-carbamoyl-1H-benzimidazol-2-yl)phenoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[4-(6-carbamoyl-1H-benzimidazol-2-yl)phenoxy]phenyl]propanoic acid is NC(=O)c1ccc2nc(-c3ccc(Oc4ccc(CCC(=O)O)cc4)cc3)[nH]c2c1.
What is the InChIKey of 3-[4-[4-(6-carbamoyl-1H-benzimidazol-2-yl)phenoxy]phenyl]propanoic acid?
The InChIKey is QELFWESNQXCDSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O4/c24-22(29)16-6-11-19-20(13-16)26-23(25-19)15-4-9-18(10-5-15)30-17-7-1-14(2-8-17)3-12-21(27)28/h1-2,4-11,13H,3,12H2,(H2,24,29)(H,25,26)(H,27,28).
What are the key properties of 3-[4-[4-(6-carbamoyl-1H-benzimidazol-2-yl)phenoxy]phenyl]propanoic acid?
3-[4-[4-(6-carbamoyl-1H-benzimidazol-2-yl)phenoxy]phenyl]propanoic acid has a molecular weight of 401.42 g/mol, XLogP of 4.14, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(6-carbamoyl-1H-benzimidazol-2-yl)phenoxy]phenyl]propanoic acid is sourced from PubChem (CID 10111653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).