3-[1-[(4-chlorophenyl)methyl]-5-fluorobenzimidazol-2-yl]propanoic acid

C17H14ClFN2O2 — CID 14953076

IUPAC3-[1-[(4-chlorophenyl)methyl]-5-fluorobenzimidazol-2-yl]propanoic acid
SMILESO=C(O)CCc1nc2cc(F)ccc2n1Cc1ccc(Cl)cc1
InChIInChI=1S/C17H14ClFN2O2/c18-12-3-1-11(2-4-12)10-21-15-6-5-13(19)9-14(15)20-16(21)7-8-17(22)23/h1-6,9H,7-8,10H2,(H,22,23)
InChIKeyAOOOZXBUFXKFSN-UHFFFAOYSA-N
MW332.76 g/mol
LogP3.89
Rot. Bonds5

About 3-[1-[(4-chlorophenyl)methyl]-5-fluorobenzimidazol-2-yl]propanoic acid

3-[1-[(4-chlorophenyl)methyl]-5-fluorobenzimidazol-2-yl]propanoic acid (PubChem CID 14953076) has the molecular formula C17H14ClFN2O2 and a molecular weight of 332.76 g/mol. Its IUPAC name is 3-[1-[(4-chlorophenyl)methyl]-5-fluorobenzimidazol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[(4-chlorophenyl)methyl]-5-fluorobenzimidazol-2-yl]propanoic acid
PubChem CID14953076
Molecular FormulaC17H14ClFN2O2
Molecular Weight332.76 g/mol
Exact Mass332.07
IUPAC Name3-[1-[(4-chlorophenyl)methyl]-5-fluorobenzimidazol-2-yl]propanoic acid
SMILESO=C(O)CCc1nc2cc(F)ccc2n1Cc1ccc(Cl)cc1
InChIInChI=1S/C17H14ClFN2O2/c18-12-3-1-11(2-4-12)10-21-15-6-5-13(19)9-14(15)20-16(21)7-8-17(22)23/h1-6,9H,7-8,10H2,(H,22,23)
InChIKeyAOOOZXBUFXKFSN-UHFFFAOYSA-N
XLogP3.89
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.76
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4-chlorophenyl)methyl]-5-fluorobenzimidazol-2-yl]propanoic acid?
The IUPAC name of 3-[1-[(4-chlorophenyl)methyl]-5-fluorobenzimidazol-2-yl]propanoic acid (CID 14953076) is 3-[1-[(4-chlorophenyl)methyl]-5-fluorobenzimidazol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-[(4-chlorophenyl)methyl]-5-fluorobenzimidazol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-[(4-chlorophenyl)methyl]-5-fluorobenzimidazol-2-yl]propanoic acid is O=C(O)CCc1nc2cc(F)ccc2n1Cc1ccc(Cl)cc1.
What is the InChIKey of 3-[1-[(4-chlorophenyl)methyl]-5-fluorobenzimidazol-2-yl]propanoic acid?
The InChIKey is AOOOZXBUFXKFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN2O2/c18-12-3-1-11(2-4-12)10-21-15-6-5-13(19)9-14(15)20-16(21)7-8-17(22)23/h1-6,9H,7-8,10H2,(H,22,23).
What are the key properties of 3-[1-[(4-chlorophenyl)methyl]-5-fluorobenzimidazol-2-yl]propanoic acid?
3-[1-[(4-chlorophenyl)methyl]-5-fluorobenzimidazol-2-yl]propanoic acid has a molecular weight of 332.76 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(4-chlorophenyl)methyl]-5-fluorobenzimidazol-2-yl]propanoic acid is sourced from PubChem (CID 14953076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).