(2S)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-phenoxypropanoic acid

C27H25NO5 — CID 70686048

IUPAC(2S)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-phenoxypropanoic acid
SMILESCc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H](Oc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C27H25NO5/c1-19-24(28-26(32-19)21-8-4-2-5-9-21)16-17-31-22-14-12-20(13-15-22)18-25(27(29)30)33-23-10-6-3-7-11-23/h2-15,25H,16-18H2,1H3,(H,29,30)/t25-/m0/s1
InChIKeyNFRWHMBVJBMWTH-VWLOTQADSA-N
MW443.50 g/mol
LogP5.35
Rot. Bonds10

About (2S)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-phenoxypropanoic acid

(2S)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-phenoxypropanoic acid (PubChem CID 70686048) has the molecular formula C27H25NO5 and a molecular weight of 443.50 g/mol. Its IUPAC name is (2S)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-phenoxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-phenoxypropanoic acid
PubChem CID70686048
Molecular FormulaC27H25NO5
Molecular Weight443.50 g/mol
Exact Mass443.17
IUPAC Name(2S)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-phenoxypropanoic acid
SMILESCc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H](Oc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C27H25NO5/c1-19-24(28-26(32-19)21-8-4-2-5-9-21)16-17-31-22-14-12-20(13-15-22)18-25(27(29)30)33-23-10-6-3-7-11-23/h2-15,25H,16-18H2,1H3,(H,29,30)/t25-/m0/s1
InChIKeyNFRWHMBVJBMWTH-VWLOTQADSA-N
XLogP5.35
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.50
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-phenoxypropanoic acid?
The IUPAC name of (2S)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-phenoxypropanoic acid (CID 70686048) is (2S)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-phenoxypropanoic acid.
What is the SMILES notation for (2S)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-phenoxypropanoic acid?
The canonical SMILES for (2S)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-phenoxypropanoic acid is Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H](Oc2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2S)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-phenoxypropanoic acid?
The InChIKey is NFRWHMBVJBMWTH-VWLOTQADSA-N. The full InChI is InChI=1S/C27H25NO5/c1-19-24(28-26(32-19)21-8-4-2-5-9-21)16-17-31-22-14-12-20(13-15-22)18-25(27(29)30)33-23-10-6-3-7-11-23/h2-15,25H,16-18H2,1H3,(H,29,30)/t25-/m0/s1.
What are the key properties of (2S)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-phenoxypropanoic acid?
(2S)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-phenoxypropanoic acid has a molecular weight of 443.50 g/mol, XLogP of 5.35, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-phenoxypropanoic acid is sourced from PubChem (CID 70686048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).