2-[[5-chloro-2-[(2-fluorobenzoyl)amino]benzoyl]amino]benzoic acid

C21H14ClFN2O4 — CID 54762187

IUPAC2-[[5-chloro-2-[(2-fluorobenzoyl)amino]benzoyl]amino]benzoic acid
SMILESO=C(Nc1ccc(Cl)cc1C(=O)Nc1ccccc1C(=O)O)c1ccccc1F
InChIInChI=1S/C21H14ClFN2O4/c22-12-9-10-18(25-19(26)13-5-1-3-7-16(13)23)15(11-12)20(27)24-17-8-4-2-6-14(17)21(28)29/h1-11H,(H,24,27)(H,25,26)(H,28,29)
InChIKeyPGGIBMLTWOFSMS-UHFFFAOYSA-N
MW412.80 g/mol
LogP4.68
Rot. Bonds5

About 2-[[5-chloro-2-[(2-fluorobenzoyl)amino]benzoyl]amino]benzoic acid

2-[[5-chloro-2-[(2-fluorobenzoyl)amino]benzoyl]amino]benzoic acid (PubChem CID 54762187) has the molecular formula C21H14ClFN2O4 and a molecular weight of 412.80 g/mol. Its IUPAC name is 2-[[5-chloro-2-[(2-fluorobenzoyl)amino]benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[5-chloro-2-[(2-fluorobenzoyl)amino]benzoyl]amino]benzoic acid
PubChem CID54762187
Molecular FormulaC21H14ClFN2O4
Molecular Weight412.80 g/mol
Exact Mass412.06
IUPAC Name2-[[5-chloro-2-[(2-fluorobenzoyl)amino]benzoyl]amino]benzoic acid
SMILESO=C(Nc1ccc(Cl)cc1C(=O)Nc1ccccc1C(=O)O)c1ccccc1F
InChIInChI=1S/C21H14ClFN2O4/c22-12-9-10-18(25-19(26)13-5-1-3-7-16(13)23)15(11-12)20(27)24-17-8-4-2-6-14(17)21(28)29/h1-11H,(H,24,27)(H,25,26)(H,28,29)
InChIKeyPGGIBMLTWOFSMS-UHFFFAOYSA-N
XLogP4.68
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.80
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[(2-fluorobenzoyl)amino]benzoyl]amino]benzoic acid?
The IUPAC name of 2-[[5-chloro-2-[(2-fluorobenzoyl)amino]benzoyl]amino]benzoic acid (CID 54762187) is 2-[[5-chloro-2-[(2-fluorobenzoyl)amino]benzoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[5-chloro-2-[(2-fluorobenzoyl)amino]benzoyl]amino]benzoic acid?
The canonical SMILES for 2-[[5-chloro-2-[(2-fluorobenzoyl)amino]benzoyl]amino]benzoic acid is O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccccc1C(=O)O)c1ccccc1F.
What is the InChIKey of 2-[[5-chloro-2-[(2-fluorobenzoyl)amino]benzoyl]amino]benzoic acid?
The InChIKey is PGGIBMLTWOFSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClFN2O4/c22-12-9-10-18(25-19(26)13-5-1-3-7-16(13)23)15(11-12)20(27)24-17-8-4-2-6-14(17)21(28)29/h1-11H,(H,24,27)(H,25,26)(H,28,29).
What are the key properties of 2-[[5-chloro-2-[(2-fluorobenzoyl)amino]benzoyl]amino]benzoic acid?
2-[[5-chloro-2-[(2-fluorobenzoyl)amino]benzoyl]amino]benzoic acid has a molecular weight of 412.80 g/mol, XLogP of 4.68, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-[(2-fluorobenzoyl)amino]benzoyl]amino]benzoic acid is sourced from PubChem (CID 54762187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).