3-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]benzoic acid;4-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]benzoic acid;3-[6-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]benzoic acid

C61H36F5N3O10 — CID 160647810

IUPAC3-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]benzoic acid;4-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]benzoic acid;3-[6-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2noc3cc(-c4ccc(F)cc4)ccc23)cc1.O=C(O)c1cccc(-c2noc3cc(-c4ccc(F)cc4)ccc23)c1.O=C(O)c1cccc(-c2noc3cc(-c4ccc(OC(F)(F)F)cc4)ccc23)c1
InChIInChI=1S/C21H12F3NO4.2C20H12FNO3/c22-21(23,24)28-16-7-4-12(5-8-16)13-6-9-17-18(11-13)29-25-19(17)14-2-1-3-15(10-14)20(26)27;21-16-8-5-12(6-9-16)15-7-10-17-18(11-15)25-22-19(17)13-1-3-14(4-2-13)20(23)24;21-16-7-4-12(5-8-16)13-6-9-17-18(11-13)25-22-19(17)14-2-1-3-15(10-14)20(23)24/h1-11H,(H,26,27);2*1-11H,(H,23,24)
InChIKeyRKACVMAPCQLBQY-UHFFFAOYSA-N
MW1065.96 g/mol
LogP15.76
Rot. Bonds10

About 3-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]benzoic acid;4-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]benzoic acid;3-[6-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]benzoic acid

3-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]benzoic acid;4-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]benzoic acid;3-[6-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]benzoic acid (PubChem CID 160647810) has the molecular formula C61H36F5N3O10 and a molecular weight of 1065.96 g/mol. Its IUPAC name is 3-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]benzoic acid;4-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]benzoic acid;3-[6-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]benzoic acid;4-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]benzoic acid;3-[6-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]benzoic acid
PubChem CID160647810
Molecular FormulaC61H36F5N3O10
Molecular Weight1065.96 g/mol
Exact Mass1065.23
IUPAC Name3-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]benzoic acid;4-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]benzoic acid;3-[6-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2noc3cc(-c4ccc(F)cc4)ccc23)cc1.O=C(O)c1cccc(-c2noc3cc(-c4ccc(F)cc4)ccc23)c1.O=C(O)c1cccc(-c2noc3cc(-c4ccc(OC(F)(F)F)cc4)ccc23)c1
InChIInChI=1S/C21H12F3NO4.2C20H12FNO3/c22-21(23,24)28-16-7-4-12(5-8-16)13-6-9-17-18(11-13)29-25-19(17)14-2-1-3-15(10-14)20(26)27;21-16-8-5-12(6-9-16)15-7-10-17-18(11-15)25-22-19(17)13-1-3-14(4-2-13)20(23)24;21-16-7-4-12(5-8-16)13-6-9-17-18(11-13)25-22-19(17)14-2-1-3-15(10-14)20(23)24/h1-11H,(H,26,27);2*1-11H,(H,23,24)
InChIKeyRKACVMAPCQLBQY-UHFFFAOYSA-N
XLogP15.76
TPSA199.22 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001065.96
LogP ≤ 515.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 3-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]benzoic acid;4-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]benzoic acid;3-[6-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]benzoic acid;4-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]benzoic acid;3-[6-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]benzoic acid?
The IUPAC name of 3-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]benzoic acid;4-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]benzoic acid;3-[6-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]benzoic acid (CID 160647810) is 3-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]benzoic acid;4-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]benzoic acid;3-[6-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]benzoic acid.
What is the SMILES notation for 3-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]benzoic acid;4-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]benzoic acid;3-[6-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]benzoic acid?
The canonical SMILES for 3-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]benzoic acid;4-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]benzoic acid;3-[6-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]benzoic acid is O=C(O)c1ccc(-c2noc3cc(-c4ccc(F)cc4)ccc23)cc1.O=C(O)c1cccc(-c2noc3cc(-c4ccc(F)cc4)ccc23)c1.O=C(O)c1cccc(-c2noc3cc(-c4ccc(OC(F)(F)F)cc4)ccc23)c1.
What is the InChIKey of 3-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]benzoic acid;4-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]benzoic acid;3-[6-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]benzoic acid?
The InChIKey is RKACVMAPCQLBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F3NO4.2C20H12FNO3/c22-21(23,24)28-16-7-4-12(5-8-16)13-6-9-17-18(11-13)29-25-19(17)14-2-1-3-15(10-14)20(26)27;21-16-8-5-12(6-9-16)15-7-10-17-18(11-15)25-22-19(17)13-1-3-14(4-2-13)20(23)24;21-16-7-4-12(5-8-16)13-6-9-17-18(11-13)25-22-19(17)14-2-1-3-15(10-14)20(23)24/h1-11H,(H,26,27);2*1-11H,(H,23,24).
What are the key properties of 3-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]benzoic acid;4-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]benzoic acid;3-[6-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]benzoic acid?
3-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]benzoic acid;4-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]benzoic acid;3-[6-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]benzoic acid has a molecular weight of 1065.96 g/mol, XLogP of 15.76, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]benzoic acid;4-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]benzoic acid;3-[6-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]benzoic acid is sourced from PubChem (CID 160647810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).