2-[3-[2-(4,5-diphenyl-1,3-oxazol-2-yl)-3-methylbutyl]phenoxy]acetic acid

C28H27NO4 — CID 14971771

IUPAC2-[3-[2-(4,5-diphenyl-1,3-oxazol-2-yl)-3-methylbutyl]phenoxy]acetic acid
SMILESCC(C)C(Cc1cccc(OCC(=O)O)c1)c1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIInChI=1S/C28H27NO4/c1-19(2)24(17-20-10-9-15-23(16-20)32-18-25(30)31)28-29-26(21-11-5-3-6-12-21)27(33-28)22-13-7-4-8-14-22/h3-16,19,24H,17-18H2,1-2H3,(H,30,31)
InChIKeyGGKWSWAGDRQJLA-UHFFFAOYSA-N
MW441.53 g/mol
LogP6.45
Rot. Bonds9

About 2-[3-[2-(4,5-diphenyl-1,3-oxazol-2-yl)-3-methylbutyl]phenoxy]acetic acid

2-[3-[2-(4,5-diphenyl-1,3-oxazol-2-yl)-3-methylbutyl]phenoxy]acetic acid (PubChem CID 14971771) has the molecular formula C28H27NO4 and a molecular weight of 441.53 g/mol. Its IUPAC name is 2-[3-[2-(4,5-diphenyl-1,3-oxazol-2-yl)-3-methylbutyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[2-(4,5-diphenyl-1,3-oxazol-2-yl)-3-methylbutyl]phenoxy]acetic acid
PubChem CID14971771
Molecular FormulaC28H27NO4
Molecular Weight441.53 g/mol
Exact Mass441.19
IUPAC Name2-[3-[2-(4,5-diphenyl-1,3-oxazol-2-yl)-3-methylbutyl]phenoxy]acetic acid
SMILESCC(C)C(Cc1cccc(OCC(=O)O)c1)c1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIInChI=1S/C28H27NO4/c1-19(2)24(17-20-10-9-15-23(16-20)32-18-25(30)31)28-29-26(21-11-5-3-6-12-21)27(33-28)22-13-7-4-8-14-22/h3-16,19,24H,17-18H2,1-2H3,(H,30,31)
InChIKeyGGKWSWAGDRQJLA-UHFFFAOYSA-N
XLogP6.45
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.53
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(4,5-diphenyl-1,3-oxazol-2-yl)-3-methylbutyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[2-(4,5-diphenyl-1,3-oxazol-2-yl)-3-methylbutyl]phenoxy]acetic acid (CID 14971771) is 2-[3-[2-(4,5-diphenyl-1,3-oxazol-2-yl)-3-methylbutyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[2-(4,5-diphenyl-1,3-oxazol-2-yl)-3-methylbutyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[2-(4,5-diphenyl-1,3-oxazol-2-yl)-3-methylbutyl]phenoxy]acetic acid is CC(C)C(Cc1cccc(OCC(=O)O)c1)c1nc(-c2ccccc2)c(-c2ccccc2)o1.
What is the InChIKey of 2-[3-[2-(4,5-diphenyl-1,3-oxazol-2-yl)-3-methylbutyl]phenoxy]acetic acid?
The InChIKey is GGKWSWAGDRQJLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO4/c1-19(2)24(17-20-10-9-15-23(16-20)32-18-25(30)31)28-29-26(21-11-5-3-6-12-21)27(33-28)22-13-7-4-8-14-22/h3-16,19,24H,17-18H2,1-2H3,(H,30,31).
What are the key properties of 2-[3-[2-(4,5-diphenyl-1,3-oxazol-2-yl)-3-methylbutyl]phenoxy]acetic acid?
2-[3-[2-(4,5-diphenyl-1,3-oxazol-2-yl)-3-methylbutyl]phenoxy]acetic acid has a molecular weight of 441.53 g/mol, XLogP of 6.45, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(4,5-diphenyl-1,3-oxazol-2-yl)-3-methylbutyl]phenoxy]acetic acid is sourced from PubChem (CID 14971771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).