2-[3-[2-[4,5-bis(4-methylphenyl)-1,3-oxazol-2-yl]ethyl]phenoxy]acetic acid

C27H25NO4 — CID 10387799

IUPAC2-[3-[2-[4,5-bis(4-methylphenyl)-1,3-oxazol-2-yl]ethyl]phenoxy]acetic acid
SMILESCc1ccc(-c2nc(CCc3cccc(OCC(=O)O)c3)oc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C27H25NO4/c1-18-6-11-21(12-7-18)26-27(22-13-8-19(2)9-14-22)32-24(28-26)15-10-20-4-3-5-23(16-20)31-17-25(29)30/h3-9,11-14,16H,10,15,17H2,1-2H3,(H,29,30)
InChIKeyXUNNLDZXRHVWDC-UHFFFAOYSA-N
MW427.50 g/mol
LogP5.87
Rot. Bonds8

About 2-[3-[2-[4,5-bis(4-methylphenyl)-1,3-oxazol-2-yl]ethyl]phenoxy]acetic acid

2-[3-[2-[4,5-bis(4-methylphenyl)-1,3-oxazol-2-yl]ethyl]phenoxy]acetic acid (PubChem CID 10387799) has the molecular formula C27H25NO4 and a molecular weight of 427.50 g/mol. Its IUPAC name is 2-[3-[2-[4,5-bis(4-methylphenyl)-1,3-oxazol-2-yl]ethyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[4,5-bis(4-methylphenyl)-1,3-oxazol-2-yl]ethyl]phenoxy]acetic acid
PubChem CID10387799
Molecular FormulaC27H25NO4
Molecular Weight427.50 g/mol
Exact Mass427.18
IUPAC Name2-[3-[2-[4,5-bis(4-methylphenyl)-1,3-oxazol-2-yl]ethyl]phenoxy]acetic acid
SMILESCc1ccc(-c2nc(CCc3cccc(OCC(=O)O)c3)oc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C27H25NO4/c1-18-6-11-21(12-7-18)26-27(22-13-8-19(2)9-14-22)32-24(28-26)15-10-20-4-3-5-23(16-20)31-17-25(29)30/h3-9,11-14,16H,10,15,17H2,1-2H3,(H,29,30)
InChIKeyXUNNLDZXRHVWDC-UHFFFAOYSA-N
XLogP5.87
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.50
LogP ≤ 55.87
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-bis(4-methylphenyl)-1,3-oxazol-2-yl]ethyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[2-[4,5-bis(4-methylphenyl)-1,3-oxazol-2-yl]ethyl]phenoxy]acetic acid (CID 10387799) is 2-[3-[2-[4,5-bis(4-methylphenyl)-1,3-oxazol-2-yl]ethyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[2-[4,5-bis(4-methylphenyl)-1,3-oxazol-2-yl]ethyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[2-[4,5-bis(4-methylphenyl)-1,3-oxazol-2-yl]ethyl]phenoxy]acetic acid is Cc1ccc(-c2nc(CCc3cccc(OCC(=O)O)c3)oc2-c2ccc(C)cc2)cc1.
What is the InChIKey of 2-[3-[2-[4,5-bis(4-methylphenyl)-1,3-oxazol-2-yl]ethyl]phenoxy]acetic acid?
The InChIKey is XUNNLDZXRHVWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO4/c1-18-6-11-21(12-7-18)26-27(22-13-8-19(2)9-14-22)32-24(28-26)15-10-20-4-3-5-23(16-20)31-17-25(29)30/h3-9,11-14,16H,10,15,17H2,1-2H3,(H,29,30).
What are the key properties of 2-[3-[2-[4,5-bis(4-methylphenyl)-1,3-oxazol-2-yl]ethyl]phenoxy]acetic acid?
2-[3-[2-[4,5-bis(4-methylphenyl)-1,3-oxazol-2-yl]ethyl]phenoxy]acetic acid has a molecular weight of 427.50 g/mol, XLogP of 5.87, 8 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-bis(4-methylphenyl)-1,3-oxazol-2-yl]ethyl]phenoxy]acetic acid is sourced from PubChem (CID 10387799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).