8-[3-[(4-fluorophenyl)methyl]-2-oxobenzimidazol-1-yl]octanoic acid

C22H25FN2O3 — CID 12961184

IUPAC8-[3-[(4-fluorophenyl)methyl]-2-oxobenzimidazol-1-yl]octanoic acid
SMILESO=C(O)CCCCCCCn1c(=O)n(Cc2ccc(F)cc2)c2ccccc21
InChIInChI=1S/C22H25FN2O3/c23-18-13-11-17(12-14-18)16-25-20-9-6-5-8-19(20)24(22(25)28)15-7-3-1-2-4-10-21(26)27/h5-6,8-9,11-14H,1-4,7,10,15-16H2,(H,26,27)
InChIKeyHMERIVSIMRSOJY-UHFFFAOYSA-N
MW384.45 g/mol
LogP4.42
Rot. Bonds10

About 8-[3-[(4-fluorophenyl)methyl]-2-oxobenzimidazol-1-yl]octanoic acid

8-[3-[(4-fluorophenyl)methyl]-2-oxobenzimidazol-1-yl]octanoic acid (PubChem CID 12961184) has the molecular formula C22H25FN2O3 and a molecular weight of 384.45 g/mol. Its IUPAC name is 8-[3-[(4-fluorophenyl)methyl]-2-oxobenzimidazol-1-yl]octanoic acid.

Molecular Properties

Compound Name8-[3-[(4-fluorophenyl)methyl]-2-oxobenzimidazol-1-yl]octanoic acid
PubChem CID12961184
Molecular FormulaC22H25FN2O3
Molecular Weight384.45 g/mol
Exact Mass384.18
IUPAC Name8-[3-[(4-fluorophenyl)methyl]-2-oxobenzimidazol-1-yl]octanoic acid
SMILESO=C(O)CCCCCCCn1c(=O)n(Cc2ccc(F)cc2)c2ccccc21
InChIInChI=1S/C22H25FN2O3/c23-18-13-11-17(12-14-18)16-25-20-9-6-5-8-19(20)24(22(25)28)15-7-3-1-2-4-10-21(26)27/h5-6,8-9,11-14H,1-4,7,10,15-16H2,(H,26,27)
InChIKeyHMERIVSIMRSOJY-UHFFFAOYSA-N
XLogP4.42
TPSA64.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[3-[(4-fluorophenyl)methyl]-2-oxobenzimidazol-1-yl]octanoic acid?
The IUPAC name of 8-[3-[(4-fluorophenyl)methyl]-2-oxobenzimidazol-1-yl]octanoic acid (CID 12961184) is 8-[3-[(4-fluorophenyl)methyl]-2-oxobenzimidazol-1-yl]octanoic acid.
What is the SMILES notation for 8-[3-[(4-fluorophenyl)methyl]-2-oxobenzimidazol-1-yl]octanoic acid?
The canonical SMILES for 8-[3-[(4-fluorophenyl)methyl]-2-oxobenzimidazol-1-yl]octanoic acid is O=C(O)CCCCCCCn1c(=O)n(Cc2ccc(F)cc2)c2ccccc21.
What is the InChIKey of 8-[3-[(4-fluorophenyl)methyl]-2-oxobenzimidazol-1-yl]octanoic acid?
The InChIKey is HMERIVSIMRSOJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O3/c23-18-13-11-17(12-14-18)16-25-20-9-6-5-8-19(20)24(22(25)28)15-7-3-1-2-4-10-21(26)27/h5-6,8-9,11-14H,1-4,7,10,15-16H2,(H,26,27).
What are the key properties of 8-[3-[(4-fluorophenyl)methyl]-2-oxobenzimidazol-1-yl]octanoic acid?
8-[3-[(4-fluorophenyl)methyl]-2-oxobenzimidazol-1-yl]octanoic acid has a molecular weight of 384.45 g/mol, XLogP of 4.42, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[(4-fluorophenyl)methyl]-2-oxobenzimidazol-1-yl]octanoic acid is sourced from PubChem (CID 12961184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).