2-[4-[[4-(2-methoxypyrimidin-5-yl)-5-(4-propylphenyl)-1,3-oxazol-2-yl]methoxy]-2-methylphenoxy]acetic acid

C27H27N3O6 — CID 44626982

IUPAC2-[4-[[4-(2-methoxypyrimidin-5-yl)-5-(4-propylphenyl)-1,3-oxazol-2-yl]methoxy]-2-methylphenoxy]acetic acid
SMILESCCCc1ccc(-c2oc(COc3ccc(OCC(=O)O)c(C)c3)nc2-c2cnc(OC)nc2)cc1
InChIInChI=1S/C27H27N3O6/c1-4-5-18-6-8-19(9-7-18)26-25(20-13-28-27(33-3)29-14-20)30-23(36-26)15-34-21-10-11-22(17(2)12-21)35-16-24(31)32/h6-14H,4-5,15-16H2,1-3H3,(H,31,32)
InChIKeyLXWVGOVRRHPVKU-UHFFFAOYSA-N
MW489.53 g/mol
LogP5.11
Rot. Bonds11

About 2-[4-[[4-(2-methoxypyrimidin-5-yl)-5-(4-propylphenyl)-1,3-oxazol-2-yl]methoxy]-2-methylphenoxy]acetic acid

2-[4-[[4-(2-methoxypyrimidin-5-yl)-5-(4-propylphenyl)-1,3-oxazol-2-yl]methoxy]-2-methylphenoxy]acetic acid (PubChem CID 44626982) has the molecular formula C27H27N3O6 and a molecular weight of 489.53 g/mol. Its IUPAC name is 2-[4-[[4-(2-methoxypyrimidin-5-yl)-5-(4-propylphenyl)-1,3-oxazol-2-yl]methoxy]-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[4-(2-methoxypyrimidin-5-yl)-5-(4-propylphenyl)-1,3-oxazol-2-yl]methoxy]-2-methylphenoxy]acetic acid
PubChem CID44626982
Molecular FormulaC27H27N3O6
Molecular Weight489.53 g/mol
Exact Mass489.19
IUPAC Name2-[4-[[4-(2-methoxypyrimidin-5-yl)-5-(4-propylphenyl)-1,3-oxazol-2-yl]methoxy]-2-methylphenoxy]acetic acid
SMILESCCCc1ccc(-c2oc(COc3ccc(OCC(=O)O)c(C)c3)nc2-c2cnc(OC)nc2)cc1
InChIInChI=1S/C27H27N3O6/c1-4-5-18-6-8-19(9-7-18)26-25(20-13-28-27(33-3)29-14-20)30-23(36-26)15-34-21-10-11-22(17(2)12-21)35-16-24(31)32/h6-14H,4-5,15-16H2,1-3H3,(H,31,32)
InChIKeyLXWVGOVRRHPVKU-UHFFFAOYSA-N
XLogP5.11
TPSA116.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.53
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(2-methoxypyrimidin-5-yl)-5-(4-propylphenyl)-1,3-oxazol-2-yl]methoxy]-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[[4-(2-methoxypyrimidin-5-yl)-5-(4-propylphenyl)-1,3-oxazol-2-yl]methoxy]-2-methylphenoxy]acetic acid (CID 44626982) is 2-[4-[[4-(2-methoxypyrimidin-5-yl)-5-(4-propylphenyl)-1,3-oxazol-2-yl]methoxy]-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[4-(2-methoxypyrimidin-5-yl)-5-(4-propylphenyl)-1,3-oxazol-2-yl]methoxy]-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[[4-(2-methoxypyrimidin-5-yl)-5-(4-propylphenyl)-1,3-oxazol-2-yl]methoxy]-2-methylphenoxy]acetic acid is CCCc1ccc(-c2oc(COc3ccc(OCC(=O)O)c(C)c3)nc2-c2cnc(OC)nc2)cc1.
What is the InChIKey of 2-[4-[[4-(2-methoxypyrimidin-5-yl)-5-(4-propylphenyl)-1,3-oxazol-2-yl]methoxy]-2-methylphenoxy]acetic acid?
The InChIKey is LXWVGOVRRHPVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O6/c1-4-5-18-6-8-19(9-7-18)26-25(20-13-28-27(33-3)29-14-20)30-23(36-26)15-34-21-10-11-22(17(2)12-21)35-16-24(31)32/h6-14H,4-5,15-16H2,1-3H3,(H,31,32).
What are the key properties of 2-[4-[[4-(2-methoxypyrimidin-5-yl)-5-(4-propylphenyl)-1,3-oxazol-2-yl]methoxy]-2-methylphenoxy]acetic acid?
2-[4-[[4-(2-methoxypyrimidin-5-yl)-5-(4-propylphenyl)-1,3-oxazol-2-yl]methoxy]-2-methylphenoxy]acetic acid has a molecular weight of 489.53 g/mol, XLogP of 5.11, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(2-methoxypyrimidin-5-yl)-5-(4-propylphenyl)-1,3-oxazol-2-yl]methoxy]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 44626982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).