4-[3-[(2,6-dichlorophenyl)methyl]-2-oxobenzimidazol-1-yl]-3-fluorobenzoic acid

C21H13Cl2FN2O3 — CID 118007827

IUPAC4-[3-[(2,6-dichlorophenyl)methyl]-2-oxobenzimidazol-1-yl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(-n2c(=O)n(Cc3c(Cl)cccc3Cl)c3ccccc32)c(F)c1
InChIInChI=1S/C21H13Cl2FN2O3/c22-14-4-3-5-15(23)13(14)11-25-18-6-1-2-7-19(18)26(21(25)29)17-9-8-12(20(27)28)10-16(17)24/h1-10H,11H2,(H,27,28)
InChIKeyMOLOGQCVTBMZMU-UHFFFAOYSA-N
MW431.25 g/mol
LogP4.98
Rot. Bonds4

About 4-[3-[(2,6-dichlorophenyl)methyl]-2-oxobenzimidazol-1-yl]-3-fluorobenzoic acid

4-[3-[(2,6-dichlorophenyl)methyl]-2-oxobenzimidazol-1-yl]-3-fluorobenzoic acid (PubChem CID 118007827) has the molecular formula C21H13Cl2FN2O3 and a molecular weight of 431.25 g/mol. Its IUPAC name is 4-[3-[(2,6-dichlorophenyl)methyl]-2-oxobenzimidazol-1-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[3-[(2,6-dichlorophenyl)methyl]-2-oxobenzimidazol-1-yl]-3-fluorobenzoic acid
PubChem CID118007827
Molecular FormulaC21H13Cl2FN2O3
Molecular Weight431.25 g/mol
Exact Mass430.03
IUPAC Name4-[3-[(2,6-dichlorophenyl)methyl]-2-oxobenzimidazol-1-yl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(-n2c(=O)n(Cc3c(Cl)cccc3Cl)c3ccccc32)c(F)c1
InChIInChI=1S/C21H13Cl2FN2O3/c22-14-4-3-5-15(23)13(14)11-25-18-6-1-2-7-19(18)26(21(25)29)17-9-8-12(20(27)28)10-16(17)24/h1-10H,11H2,(H,27,28)
InChIKeyMOLOGQCVTBMZMU-UHFFFAOYSA-N
XLogP4.98
TPSA64.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.25
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2,6-dichlorophenyl)methyl]-2-oxobenzimidazol-1-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[3-[(2,6-dichlorophenyl)methyl]-2-oxobenzimidazol-1-yl]-3-fluorobenzoic acid (CID 118007827) is 4-[3-[(2,6-dichlorophenyl)methyl]-2-oxobenzimidazol-1-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[3-[(2,6-dichlorophenyl)methyl]-2-oxobenzimidazol-1-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[3-[(2,6-dichlorophenyl)methyl]-2-oxobenzimidazol-1-yl]-3-fluorobenzoic acid is O=C(O)c1ccc(-n2c(=O)n(Cc3c(Cl)cccc3Cl)c3ccccc32)c(F)c1.
What is the InChIKey of 4-[3-[(2,6-dichlorophenyl)methyl]-2-oxobenzimidazol-1-yl]-3-fluorobenzoic acid?
The InChIKey is MOLOGQCVTBMZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2FN2O3/c22-14-4-3-5-15(23)13(14)11-25-18-6-1-2-7-19(18)26(21(25)29)17-9-8-12(20(27)28)10-16(17)24/h1-10H,11H2,(H,27,28).
What are the key properties of 4-[3-[(2,6-dichlorophenyl)methyl]-2-oxobenzimidazol-1-yl]-3-fluorobenzoic acid?
4-[3-[(2,6-dichlorophenyl)methyl]-2-oxobenzimidazol-1-yl]-3-fluorobenzoic acid has a molecular weight of 431.25 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2,6-dichlorophenyl)methyl]-2-oxobenzimidazol-1-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 118007827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).