2-[[4-[5-(2,3-dimethyl-4-phenylphenyl)-1,2-oxazol-3-yl]-2-fluorobenzoyl]amino]acetic acid

C26H21FN2O4 — CID 142703591

IUPAC2-[[4-[5-(2,3-dimethyl-4-phenylphenyl)-1,2-oxazol-3-yl]-2-fluorobenzoyl]amino]acetic acid
SMILESCc1c(-c2ccccc2)ccc(-c2cc(-c3ccc(C(=O)NCC(=O)O)c(F)c3)no2)c1C
InChIInChI=1S/C26H21FN2O4/c1-15-16(2)20(11-10-19(15)17-6-4-3-5-7-17)24-13-23(29-33-24)18-8-9-21(22(27)12-18)26(32)28-14-25(30)31/h3-13H,14H2,1-2H3,(H,28,32)(H,30,31)
InChIKeyDYLJHCFOVVHOPB-UHFFFAOYSA-N
MW444.46 g/mol
LogP5.25
Rot. Bonds6

About 2-[[4-[5-(2,3-dimethyl-4-phenylphenyl)-1,2-oxazol-3-yl]-2-fluorobenzoyl]amino]acetic acid

2-[[4-[5-(2,3-dimethyl-4-phenylphenyl)-1,2-oxazol-3-yl]-2-fluorobenzoyl]amino]acetic acid (PubChem CID 142703591) has the molecular formula C26H21FN2O4 and a molecular weight of 444.46 g/mol. Its IUPAC name is 2-[[4-[5-(2,3-dimethyl-4-phenylphenyl)-1,2-oxazol-3-yl]-2-fluorobenzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-[5-(2,3-dimethyl-4-phenylphenyl)-1,2-oxazol-3-yl]-2-fluorobenzoyl]amino]acetic acid
PubChem CID142703591
Molecular FormulaC26H21FN2O4
Molecular Weight444.46 g/mol
Exact Mass444.15
IUPAC Name2-[[4-[5-(2,3-dimethyl-4-phenylphenyl)-1,2-oxazol-3-yl]-2-fluorobenzoyl]amino]acetic acid
SMILESCc1c(-c2ccccc2)ccc(-c2cc(-c3ccc(C(=O)NCC(=O)O)c(F)c3)no2)c1C
InChIInChI=1S/C26H21FN2O4/c1-15-16(2)20(11-10-19(15)17-6-4-3-5-7-17)24-13-23(29-33-24)18-8-9-21(22(27)12-18)26(32)28-14-25(30)31/h3-13H,14H2,1-2H3,(H,28,32)(H,30,31)
InChIKeyDYLJHCFOVVHOPB-UHFFFAOYSA-N
XLogP5.25
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.46
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[5-(2,3-dimethyl-4-phenylphenyl)-1,2-oxazol-3-yl]-2-fluorobenzoyl]amino]acetic acid?
The IUPAC name of 2-[[4-[5-(2,3-dimethyl-4-phenylphenyl)-1,2-oxazol-3-yl]-2-fluorobenzoyl]amino]acetic acid (CID 142703591) is 2-[[4-[5-(2,3-dimethyl-4-phenylphenyl)-1,2-oxazol-3-yl]-2-fluorobenzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-[5-(2,3-dimethyl-4-phenylphenyl)-1,2-oxazol-3-yl]-2-fluorobenzoyl]amino]acetic acid?
The canonical SMILES for 2-[[4-[5-(2,3-dimethyl-4-phenylphenyl)-1,2-oxazol-3-yl]-2-fluorobenzoyl]amino]acetic acid is Cc1c(-c2ccccc2)ccc(-c2cc(-c3ccc(C(=O)NCC(=O)O)c(F)c3)no2)c1C.
What is the InChIKey of 2-[[4-[5-(2,3-dimethyl-4-phenylphenyl)-1,2-oxazol-3-yl]-2-fluorobenzoyl]amino]acetic acid?
The InChIKey is DYLJHCFOVVHOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN2O4/c1-15-16(2)20(11-10-19(15)17-6-4-3-5-7-17)24-13-23(29-33-24)18-8-9-21(22(27)12-18)26(32)28-14-25(30)31/h3-13H,14H2,1-2H3,(H,28,32)(H,30,31).
What are the key properties of 2-[[4-[5-(2,3-dimethyl-4-phenylphenyl)-1,2-oxazol-3-yl]-2-fluorobenzoyl]amino]acetic acid?
2-[[4-[5-(2,3-dimethyl-4-phenylphenyl)-1,2-oxazol-3-yl]-2-fluorobenzoyl]amino]acetic acid has a molecular weight of 444.46 g/mol, XLogP of 5.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[5-(2,3-dimethyl-4-phenylphenyl)-1,2-oxazol-3-yl]-2-fluorobenzoyl]amino]acetic acid is sourced from PubChem (CID 142703591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).