3-[[5-chloro-3-[4-(oxan-4-yl)phenyl]-2-oxobenzimidazol-1-yl]methyl]-2-fluorobenzoic acid

C26H22ClFN2O4 — CID 172632766

IUPAC3-[[5-chloro-3-[4-(oxan-4-yl)phenyl]-2-oxobenzimidazol-1-yl]methyl]-2-fluorobenzoic acid
SMILESO=C(O)c1cccc(Cn2c(=O)n(-c3ccc(C4CCOCC4)cc3)c3cc(Cl)ccc32)c1F
InChIInChI=1S/C26H22ClFN2O4/c27-19-6-9-22-23(14-19)30(20-7-4-16(5-8-20)17-10-12-34-13-11-17)26(33)29(22)15-18-2-1-3-21(24(18)28)25(31)32/h1-9,14,17H,10-13,15H2,(H,31,32)
InChIKeyPIUDIIKZYRTRCK-UHFFFAOYSA-N
MW480.92 g/mol
LogP5.23
Rot. Bonds5

About 3-[[5-chloro-3-[4-(oxan-4-yl)phenyl]-2-oxobenzimidazol-1-yl]methyl]-2-fluorobenzoic acid

3-[[5-chloro-3-[4-(oxan-4-yl)phenyl]-2-oxobenzimidazol-1-yl]methyl]-2-fluorobenzoic acid (PubChem CID 172632766) has the molecular formula C26H22ClFN2O4 and a molecular weight of 480.92 g/mol. Its IUPAC name is 3-[[5-chloro-3-[4-(oxan-4-yl)phenyl]-2-oxobenzimidazol-1-yl]methyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name3-[[5-chloro-3-[4-(oxan-4-yl)phenyl]-2-oxobenzimidazol-1-yl]methyl]-2-fluorobenzoic acid
PubChem CID172632766
Molecular FormulaC26H22ClFN2O4
Molecular Weight480.92 g/mol
Exact Mass480.13
IUPAC Name3-[[5-chloro-3-[4-(oxan-4-yl)phenyl]-2-oxobenzimidazol-1-yl]methyl]-2-fluorobenzoic acid
SMILESO=C(O)c1cccc(Cn2c(=O)n(-c3ccc(C4CCOCC4)cc3)c3cc(Cl)ccc32)c1F
InChIInChI=1S/C26H22ClFN2O4/c27-19-6-9-22-23(14-19)30(20-7-4-16(5-8-20)17-10-12-34-13-11-17)26(33)29(22)15-18-2-1-3-21(24(18)28)25(31)32/h1-9,14,17H,10-13,15H2,(H,31,32)
InChIKeyPIUDIIKZYRTRCK-UHFFFAOYSA-N
XLogP5.23
TPSA73.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.92
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-3-[4-(oxan-4-yl)phenyl]-2-oxobenzimidazol-1-yl]methyl]-2-fluorobenzoic acid?
The IUPAC name of 3-[[5-chloro-3-[4-(oxan-4-yl)phenyl]-2-oxobenzimidazol-1-yl]methyl]-2-fluorobenzoic acid (CID 172632766) is 3-[[5-chloro-3-[4-(oxan-4-yl)phenyl]-2-oxobenzimidazol-1-yl]methyl]-2-fluorobenzoic acid.
What is the SMILES notation for 3-[[5-chloro-3-[4-(oxan-4-yl)phenyl]-2-oxobenzimidazol-1-yl]methyl]-2-fluorobenzoic acid?
The canonical SMILES for 3-[[5-chloro-3-[4-(oxan-4-yl)phenyl]-2-oxobenzimidazol-1-yl]methyl]-2-fluorobenzoic acid is O=C(O)c1cccc(Cn2c(=O)n(-c3ccc(C4CCOCC4)cc3)c3cc(Cl)ccc32)c1F.
What is the InChIKey of 3-[[5-chloro-3-[4-(oxan-4-yl)phenyl]-2-oxobenzimidazol-1-yl]methyl]-2-fluorobenzoic acid?
The InChIKey is PIUDIIKZYRTRCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClFN2O4/c27-19-6-9-22-23(14-19)30(20-7-4-16(5-8-20)17-10-12-34-13-11-17)26(33)29(22)15-18-2-1-3-21(24(18)28)25(31)32/h1-9,14,17H,10-13,15H2,(H,31,32).
What are the key properties of 3-[[5-chloro-3-[4-(oxan-4-yl)phenyl]-2-oxobenzimidazol-1-yl]methyl]-2-fluorobenzoic acid?
3-[[5-chloro-3-[4-(oxan-4-yl)phenyl]-2-oxobenzimidazol-1-yl]methyl]-2-fluorobenzoic acid has a molecular weight of 480.92 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-3-[4-(oxan-4-yl)phenyl]-2-oxobenzimidazol-1-yl]methyl]-2-fluorobenzoic acid is sourced from PubChem (CID 172632766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).