4-[[[5-chloro-2-(4-fluorophenoxy)benzoyl]amino]methyl]benzoic acid

C21H15ClFNO4 — CID 58905368

IUPAC4-[[[5-chloro-2-(4-fluorophenoxy)benzoyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)c2cc(Cl)ccc2Oc2ccc(F)cc2)cc1
InChIInChI=1S/C21H15ClFNO4/c22-15-5-10-19(28-17-8-6-16(23)7-9-17)18(11-15)20(25)24-12-13-1-3-14(4-2-13)21(26)27/h1-11H,12H2,(H,24,25)(H,26,27)
InChIKeyXKTODFJLZWCJKL-UHFFFAOYSA-N
MW399.81 g/mol
LogP4.90
Rot. Bonds6

About 4-[[[5-chloro-2-(4-fluorophenoxy)benzoyl]amino]methyl]benzoic acid

4-[[[5-chloro-2-(4-fluorophenoxy)benzoyl]amino]methyl]benzoic acid (PubChem CID 58905368) has the molecular formula C21H15ClFNO4 and a molecular weight of 399.81 g/mol. Its IUPAC name is 4-[[[5-chloro-2-(4-fluorophenoxy)benzoyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[5-chloro-2-(4-fluorophenoxy)benzoyl]amino]methyl]benzoic acid
PubChem CID58905368
Molecular FormulaC21H15ClFNO4
Molecular Weight399.81 g/mol
Exact Mass399.07
IUPAC Name4-[[[5-chloro-2-(4-fluorophenoxy)benzoyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)c2cc(Cl)ccc2Oc2ccc(F)cc2)cc1
InChIInChI=1S/C21H15ClFNO4/c22-15-5-10-19(28-17-8-6-16(23)7-9-17)18(11-15)20(25)24-12-13-1-3-14(4-2-13)21(26)27/h1-11H,12H2,(H,24,25)(H,26,27)
InChIKeyXKTODFJLZWCJKL-UHFFFAOYSA-N
XLogP4.90
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.81
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[[5-chloro-2-(4-fluorophenoxy)benzoyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[5-chloro-2-(4-fluorophenoxy)benzoyl]amino]methyl]benzoic acid (CID 58905368) is 4-[[[5-chloro-2-(4-fluorophenoxy)benzoyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[5-chloro-2-(4-fluorophenoxy)benzoyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[5-chloro-2-(4-fluorophenoxy)benzoyl]amino]methyl]benzoic acid is O=C(O)c1ccc(CNC(=O)c2cc(Cl)ccc2Oc2ccc(F)cc2)cc1.
What is the InChIKey of 4-[[[5-chloro-2-(4-fluorophenoxy)benzoyl]amino]methyl]benzoic acid?
The InChIKey is XKTODFJLZWCJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFNO4/c22-15-5-10-19(28-17-8-6-16(23)7-9-17)18(11-15)20(25)24-12-13-1-3-14(4-2-13)21(26)27/h1-11H,12H2,(H,24,25)(H,26,27).
What are the key properties of 4-[[[5-chloro-2-(4-fluorophenoxy)benzoyl]amino]methyl]benzoic acid?
4-[[[5-chloro-2-(4-fluorophenoxy)benzoyl]amino]methyl]benzoic acid has a molecular weight of 399.81 g/mol, XLogP of 4.90, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[5-chloro-2-(4-fluorophenoxy)benzoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 58905368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).