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

C21H15F2NO4 — CID 58905388

IUPAC4-[[[5-fluoro-2-(4-fluorophenoxy)benzoyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)c2cc(F)ccc2Oc2ccc(F)cc2)cc1
InChIInChI=1S/C21H15F2NO4/c22-15-5-8-17(9-6-15)28-19-10-7-16(23)11-18(19)20(25)24-12-13-1-3-14(4-2-13)21(26)27/h1-11H,12H2,(H,24,25)(H,26,27)
InChIKeyMKIRDUSAXONEOR-UHFFFAOYSA-N
MW383.35 g/mol
LogP4.39
Rot. Bonds6

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

4-[[[5-fluoro-2-(4-fluorophenoxy)benzoyl]amino]methyl]benzoic acid (PubChem CID 58905388) has the molecular formula C21H15F2NO4 and a molecular weight of 383.35 g/mol. Its IUPAC name is 4-[[[5-fluoro-2-(4-fluorophenoxy)benzoyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[5-fluoro-2-(4-fluorophenoxy)benzoyl]amino]methyl]benzoic acid
PubChem CID58905388
Molecular FormulaC21H15F2NO4
Molecular Weight383.35 g/mol
Exact Mass383.10
IUPAC Name4-[[[5-fluoro-2-(4-fluorophenoxy)benzoyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)c2cc(F)ccc2Oc2ccc(F)cc2)cc1
InChIInChI=1S/C21H15F2NO4/c22-15-5-8-17(9-6-15)28-19-10-7-16(23)11-18(19)20(25)24-12-13-1-3-14(4-2-13)21(26)27/h1-11H,12H2,(H,24,25)(H,26,27)
InChIKeyMKIRDUSAXONEOR-UHFFFAOYSA-N
XLogP4.39
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.35
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[[5-fluoro-2-(4-fluorophenoxy)benzoyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[5-fluoro-2-(4-fluorophenoxy)benzoyl]amino]methyl]benzoic acid (CID 58905388) is 4-[[[5-fluoro-2-(4-fluorophenoxy)benzoyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[5-fluoro-2-(4-fluorophenoxy)benzoyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[5-fluoro-2-(4-fluorophenoxy)benzoyl]amino]methyl]benzoic acid is O=C(O)c1ccc(CNC(=O)c2cc(F)ccc2Oc2ccc(F)cc2)cc1.
What is the InChIKey of 4-[[[5-fluoro-2-(4-fluorophenoxy)benzoyl]amino]methyl]benzoic acid?
The InChIKey is MKIRDUSAXONEOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2NO4/c22-15-5-8-17(9-6-15)28-19-10-7-16(23)11-18(19)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-fluoro-2-(4-fluorophenoxy)benzoyl]amino]methyl]benzoic acid?
4-[[[5-fluoro-2-(4-fluorophenoxy)benzoyl]amino]methyl]benzoic acid has a molecular weight of 383.35 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[5-fluoro-2-(4-fluorophenoxy)benzoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 58905388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).