3-[3-[(4-fluoronaphthalen-1-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid

C24H23FN2O3 — CID 59497412

IUPAC3-[3-[(4-fluoronaphthalen-1-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid
SMILESCCCC(CC(=O)O)n1c(=O)n(Cc2ccc(F)c3ccccc23)c2ccccc21
InChIInChI=1S/C24H23FN2O3/c1-2-7-17(14-23(28)29)27-22-11-6-5-10-21(22)26(24(27)30)15-16-12-13-20(25)19-9-4-3-8-18(16)19/h3-6,8-13,17H,2,7,14-15H2,1H3,(H,28,29)
InChIKeyVSRYGDWXRDPBOV-UHFFFAOYSA-N
MW406.46 g/mol
LogP4.96
Rot. Bonds7

About 3-[3-[(4-fluoronaphthalen-1-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid

3-[3-[(4-fluoronaphthalen-1-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid (PubChem CID 59497412) has the molecular formula C24H23FN2O3 and a molecular weight of 406.46 g/mol. Its IUPAC name is 3-[3-[(4-fluoronaphthalen-1-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid.

Molecular Properties

Compound Name3-[3-[(4-fluoronaphthalen-1-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid
PubChem CID59497412
Molecular FormulaC24H23FN2O3
Molecular Weight406.46 g/mol
Exact Mass406.17
IUPAC Name3-[3-[(4-fluoronaphthalen-1-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid
SMILESCCCC(CC(=O)O)n1c(=O)n(Cc2ccc(F)c3ccccc23)c2ccccc21
InChIInChI=1S/C24H23FN2O3/c1-2-7-17(14-23(28)29)27-22-11-6-5-10-21(22)26(24(27)30)15-16-12-13-20(25)19-9-4-3-8-18(16)19/h3-6,8-13,17H,2,7,14-15H2,1H3,(H,28,29)
InChIKeyVSRYGDWXRDPBOV-UHFFFAOYSA-N
XLogP4.96
TPSA64.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-fluoronaphthalen-1-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid?
The IUPAC name of 3-[3-[(4-fluoronaphthalen-1-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid (CID 59497412) is 3-[3-[(4-fluoronaphthalen-1-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid.
What is the SMILES notation for 3-[3-[(4-fluoronaphthalen-1-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid?
The canonical SMILES for 3-[3-[(4-fluoronaphthalen-1-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid is CCCC(CC(=O)O)n1c(=O)n(Cc2ccc(F)c3ccccc23)c2ccccc21.
What is the InChIKey of 3-[3-[(4-fluoronaphthalen-1-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid?
The InChIKey is VSRYGDWXRDPBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN2O3/c1-2-7-17(14-23(28)29)27-22-11-6-5-10-21(22)26(24(27)30)15-16-12-13-20(25)19-9-4-3-8-18(16)19/h3-6,8-13,17H,2,7,14-15H2,1H3,(H,28,29).
What are the key properties of 3-[3-[(4-fluoronaphthalen-1-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid?
3-[3-[(4-fluoronaphthalen-1-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid has a molecular weight of 406.46 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-fluoronaphthalen-1-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid is sourced from PubChem (CID 59497412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).