4-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]benzoic acid

C22H15FN4O4 — CID 68682128

IUPAC4-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(NC(=O)c3nnc(Nc4ccccc4F)o3)cc2)cc1
InChIInChI=1S/C22H15FN4O4/c23-17-3-1-2-4-18(17)25-22-27-26-20(31-22)19(28)24-16-11-9-14(10-12-16)13-5-7-15(8-6-13)21(29)30/h1-12H,(H,24,28)(H,25,27)(H,29,30)
InChIKeyJHUYVAJTSXKSOB-UHFFFAOYSA-N
MW418.38 g/mol
LogP4.57
Rot. Bonds6

About 4-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]benzoic acid

4-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]benzoic acid (PubChem CID 68682128) has the molecular formula C22H15FN4O4 and a molecular weight of 418.38 g/mol. Its IUPAC name is 4-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]benzoic acid
PubChem CID68682128
Molecular FormulaC22H15FN4O4
Molecular Weight418.38 g/mol
Exact Mass418.11
IUPAC Name4-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(NC(=O)c3nnc(Nc4ccccc4F)o3)cc2)cc1
InChIInChI=1S/C22H15FN4O4/c23-17-3-1-2-4-18(17)25-22-27-26-20(31-22)19(28)24-16-11-9-14(10-12-16)13-5-7-15(8-6-13)21(29)30/h1-12H,(H,24,28)(H,25,27)(H,29,30)
InChIKeyJHUYVAJTSXKSOB-UHFFFAOYSA-N
XLogP4.57
TPSA117.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.38
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]benzoic acid?
The IUPAC name of 4-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]benzoic acid (CID 68682128) is 4-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]benzoic acid.
What is the SMILES notation for 4-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]benzoic acid?
The canonical SMILES for 4-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]benzoic acid is O=C(O)c1ccc(-c2ccc(NC(=O)c3nnc(Nc4ccccc4F)o3)cc2)cc1.
What is the InChIKey of 4-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]benzoic acid?
The InChIKey is JHUYVAJTSXKSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15FN4O4/c23-17-3-1-2-4-18(17)25-22-27-26-20(31-22)19(28)24-16-11-9-14(10-12-16)13-5-7-15(8-6-13)21(29)30/h1-12H,(H,24,28)(H,25,27)(H,29,30).
What are the key properties of 4-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]benzoic acid?
4-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]benzoic acid has a molecular weight of 418.38 g/mol, XLogP of 4.57, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]benzoic acid is sourced from PubChem (CID 68682128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).