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

C21H11Cl2FN2O4 — CID 118007838

IUPAC4-[3-(2,6-dichlorobenzoyl)-2-oxobenzimidazol-1-yl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(-n2c(=O)n(C(=O)c3c(Cl)cccc3Cl)c3ccccc32)c(F)c1
InChIInChI=1S/C21H11Cl2FN2O4/c22-12-4-3-5-13(23)18(12)19(27)26-17-7-2-1-6-16(17)25(21(26)30)15-9-8-11(20(28)29)10-14(15)24/h1-10H,(H,28,29)
InChIKeyXOVRDBCCHJHTTL-UHFFFAOYSA-N
MW445.23 g/mol
LogP4.62
Rot. Bonds3

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

4-[3-(2,6-dichlorobenzoyl)-2-oxobenzimidazol-1-yl]-3-fluorobenzoic acid (PubChem CID 118007838) has the molecular formula C21H11Cl2FN2O4 and a molecular weight of 445.23 g/mol. Its IUPAC name is 4-[3-(2,6-dichlorobenzoyl)-2-oxobenzimidazol-1-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[3-(2,6-dichlorobenzoyl)-2-oxobenzimidazol-1-yl]-3-fluorobenzoic acid
PubChem CID118007838
Molecular FormulaC21H11Cl2FN2O4
Molecular Weight445.23 g/mol
Exact Mass444.01
IUPAC Name4-[3-(2,6-dichlorobenzoyl)-2-oxobenzimidazol-1-yl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(-n2c(=O)n(C(=O)c3c(Cl)cccc3Cl)c3ccccc32)c(F)c1
InChIInChI=1S/C21H11Cl2FN2O4/c22-12-4-3-5-13(23)18(12)19(27)26-17-7-2-1-6-16(17)25(21(26)30)15-9-8-11(20(28)29)10-14(15)24/h1-10H,(H,28,29)
InChIKeyXOVRDBCCHJHTTL-UHFFFAOYSA-N
XLogP4.62
TPSA81.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.23
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,6-dichlorobenzoyl)-2-oxobenzimidazol-1-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[3-(2,6-dichlorobenzoyl)-2-oxobenzimidazol-1-yl]-3-fluorobenzoic acid (CID 118007838) is 4-[3-(2,6-dichlorobenzoyl)-2-oxobenzimidazol-1-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[3-(2,6-dichlorobenzoyl)-2-oxobenzimidazol-1-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[3-(2,6-dichlorobenzoyl)-2-oxobenzimidazol-1-yl]-3-fluorobenzoic acid is O=C(O)c1ccc(-n2c(=O)n(C(=O)c3c(Cl)cccc3Cl)c3ccccc32)c(F)c1.
What is the InChIKey of 4-[3-(2,6-dichlorobenzoyl)-2-oxobenzimidazol-1-yl]-3-fluorobenzoic acid?
The InChIKey is XOVRDBCCHJHTTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11Cl2FN2O4/c22-12-4-3-5-13(23)18(12)19(27)26-17-7-2-1-6-16(17)25(21(26)30)15-9-8-11(20(28)29)10-14(15)24/h1-10H,(H,28,29).
What are the key properties of 4-[3-(2,6-dichlorobenzoyl)-2-oxobenzimidazol-1-yl]-3-fluorobenzoic acid?
4-[3-(2,6-dichlorobenzoyl)-2-oxobenzimidazol-1-yl]-3-fluorobenzoic acid has a molecular weight of 445.23 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,6-dichlorobenzoyl)-2-oxobenzimidazol-1-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 118007838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).