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

C23H27FN2O3 — CID 12961175

IUPACmethyl 8-[3-[(4-fluorophenyl)methyl]-2-oxobenzimidazol-1-yl]octanoate
SMILESCOC(=O)CCCCCCCn1c(=O)n(Cc2ccc(F)cc2)c2ccccc21
InChIInChI=1S/C23H27FN2O3/c1-29-22(27)11-5-3-2-4-8-16-25-20-9-6-7-10-21(20)26(23(25)28)17-18-12-14-19(24)15-13-18/h6-7,9-10,12-15H,2-5,8,11,16-17H2,1H3
InChIKeyYENBYAPURKNWDI-UHFFFAOYSA-N
MW398.48 g/mol
LogP4.50
Rot. Bonds10

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

methyl 8-[3-[(4-fluorophenyl)methyl]-2-oxobenzimidazol-1-yl]octanoate (PubChem CID 12961175) has the molecular formula C23H27FN2O3 and a molecular weight of 398.48 g/mol. Its IUPAC name is methyl 8-[3-[(4-fluorophenyl)methyl]-2-oxobenzimidazol-1-yl]octanoate.

Molecular Properties

Compound Namemethyl 8-[3-[(4-fluorophenyl)methyl]-2-oxobenzimidazol-1-yl]octanoate
PubChem CID12961175
Molecular FormulaC23H27FN2O3
Molecular Weight398.48 g/mol
Exact Mass398.20
IUPAC Namemethyl 8-[3-[(4-fluorophenyl)methyl]-2-oxobenzimidazol-1-yl]octanoate
SMILESCOC(=O)CCCCCCCn1c(=O)n(Cc2ccc(F)cc2)c2ccccc21
InChIInChI=1S/C23H27FN2O3/c1-29-22(27)11-5-3-2-4-8-16-25-20-9-6-7-10-21(20)26(23(25)28)17-18-12-14-19(24)15-13-18/h6-7,9-10,12-15H,2-5,8,11,16-17H2,1H3
InChIKeyYENBYAPURKNWDI-UHFFFAOYSA-N
XLogP4.50
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 methyl 8-[3-[(4-fluorophenyl)methyl]-2-oxobenzimidazol-1-yl]octanoate?
The IUPAC name of methyl 8-[3-[(4-fluorophenyl)methyl]-2-oxobenzimidazol-1-yl]octanoate (CID 12961175) is methyl 8-[3-[(4-fluorophenyl)methyl]-2-oxobenzimidazol-1-yl]octanoate.
What is the SMILES notation for methyl 8-[3-[(4-fluorophenyl)methyl]-2-oxobenzimidazol-1-yl]octanoate?
The canonical SMILES for methyl 8-[3-[(4-fluorophenyl)methyl]-2-oxobenzimidazol-1-yl]octanoate is COC(=O)CCCCCCCn1c(=O)n(Cc2ccc(F)cc2)c2ccccc21.
What is the InChIKey of methyl 8-[3-[(4-fluorophenyl)methyl]-2-oxobenzimidazol-1-yl]octanoate?
The InChIKey is YENBYAPURKNWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O3/c1-29-22(27)11-5-3-2-4-8-16-25-20-9-6-7-10-21(20)26(23(25)28)17-18-12-14-19(24)15-13-18/h6-7,9-10,12-15H,2-5,8,11,16-17H2,1H3.
What are the key properties of methyl 8-[3-[(4-fluorophenyl)methyl]-2-oxobenzimidazol-1-yl]octanoate?
methyl 8-[3-[(4-fluorophenyl)methyl]-2-oxobenzimidazol-1-yl]octanoate has a molecular weight of 398.48 g/mol, XLogP of 4.50, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[3-[(4-fluorophenyl)methyl]-2-oxobenzimidazol-1-yl]octanoate is sourced from PubChem (CID 12961175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).