2-[2-methyl-4-[[4-(6-propan-2-yloxy-3-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid

C28H25F3N2O7 — CID 11678481

IUPAC2-[2-methyl-4-[[4-(6-propan-2-yloxy-3-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid
SMILESCc1cc(OCc2nc(-c3ccc(OC(C)C)nc3)c(-c3ccc(OC(F)(F)F)cc3)o2)ccc1OCC(=O)O
InChIInChI=1S/C28H25F3N2O7/c1-16(2)38-23-11-6-19(13-32-23)26-27(18-4-7-20(8-5-18)40-28(29,30)31)39-24(33-26)14-36-21-9-10-22(17(3)12-21)37-15-25(34)35/h4-13,16H,14-15H2,1-3H3,(H,34,35)
InChIKeyDNHZIQUHIDDATB-UHFFFAOYSA-N
MW558.51 g/mol
LogP6.44
Rot. Bonds11

About 2-[2-methyl-4-[[4-(6-propan-2-yloxy-3-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid

2-[2-methyl-4-[[4-(6-propan-2-yloxy-3-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid (PubChem CID 11678481) has the molecular formula C28H25F3N2O7 and a molecular weight of 558.51 g/mol. Its IUPAC name is 2-[2-methyl-4-[[4-(6-propan-2-yloxy-3-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[[4-(6-propan-2-yloxy-3-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid
PubChem CID11678481
Molecular FormulaC28H25F3N2O7
Molecular Weight558.51 g/mol
Exact Mass558.16
IUPAC Name2-[2-methyl-4-[[4-(6-propan-2-yloxy-3-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid
SMILESCc1cc(OCc2nc(-c3ccc(OC(C)C)nc3)c(-c3ccc(OC(F)(F)F)cc3)o2)ccc1OCC(=O)O
InChIInChI=1S/C28H25F3N2O7/c1-16(2)38-23-11-6-19(13-32-23)26-27(18-4-7-20(8-5-18)40-28(29,30)31)39-24(33-26)14-36-21-9-10-22(17(3)12-21)37-15-25(34)35/h4-13,16H,14-15H2,1-3H3,(H,34,35)
InChIKeyDNHZIQUHIDDATB-UHFFFAOYSA-N
XLogP6.44
TPSA113.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.51
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[[4-(6-propan-2-yloxy-3-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid?
The IUPAC name of 2-[2-methyl-4-[[4-(6-propan-2-yloxy-3-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid (CID 11678481) is 2-[2-methyl-4-[[4-(6-propan-2-yloxy-3-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-[[4-(6-propan-2-yloxy-3-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid?
The canonical SMILES for 2-[2-methyl-4-[[4-(6-propan-2-yloxy-3-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid is Cc1cc(OCc2nc(-c3ccc(OC(C)C)nc3)c(-c3ccc(OC(F)(F)F)cc3)o2)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-methyl-4-[[4-(6-propan-2-yloxy-3-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid?
The InChIKey is DNHZIQUHIDDATB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N2O7/c1-16(2)38-23-11-6-19(13-32-23)26-27(18-4-7-20(8-5-18)40-28(29,30)31)39-24(33-26)14-36-21-9-10-22(17(3)12-21)37-15-25(34)35/h4-13,16H,14-15H2,1-3H3,(H,34,35).
What are the key properties of 2-[2-methyl-4-[[4-(6-propan-2-yloxy-3-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid?
2-[2-methyl-4-[[4-(6-propan-2-yloxy-3-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid has a molecular weight of 558.51 g/mol, XLogP of 6.44, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[[4-(6-propan-2-yloxy-3-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid is sourced from PubChem (CID 11678481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).