4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenoxy]benzoic acid

C26H22N2O6 — CID 166628123

IUPAC4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenoxy]benzoic acid
SMILESCc1noc(-c2ccc(Oc3ccc(C(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1
InChIInChI=1S/C26H22N2O6/c1-16-23(27-26(31)32-17(2)18-6-4-3-5-7-18)24(34-28-16)19-8-12-21(13-9-19)33-22-14-10-20(11-15-22)25(29)30/h3-15,17H,1-2H3,(H,27,31)(H,29,30)/t17-/m1/s1
InChIKeyNWPDTJHUTFTCJO-QGZVFWFLSA-N
MW458.47 g/mol
LogP6.45
Rot. Bonds7

About 4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenoxy]benzoic acid

4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenoxy]benzoic acid (PubChem CID 166628123) has the molecular formula C26H22N2O6 and a molecular weight of 458.47 g/mol. Its IUPAC name is 4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenoxy]benzoic acid.

Molecular Properties

Compound Name4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenoxy]benzoic acid
PubChem CID166628123
Molecular FormulaC26H22N2O6
Molecular Weight458.47 g/mol
Exact Mass458.15
IUPAC Name4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenoxy]benzoic acid
SMILESCc1noc(-c2ccc(Oc3ccc(C(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1
InChIInChI=1S/C26H22N2O6/c1-16-23(27-26(31)32-17(2)18-6-4-3-5-7-18)24(34-28-16)19-8-12-21(13-9-19)33-22-14-10-20(11-15-22)25(29)30/h3-15,17H,1-2H3,(H,27,31)(H,29,30)/t17-/m1/s1
InChIKeyNWPDTJHUTFTCJO-QGZVFWFLSA-N
XLogP6.45
TPSA110.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.47
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenoxy]benzoic acid?
The IUPAC name of 4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenoxy]benzoic acid (CID 166628123) is 4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenoxy]benzoic acid.
What is the SMILES notation for 4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenoxy]benzoic acid?
The canonical SMILES for 4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenoxy]benzoic acid is Cc1noc(-c2ccc(Oc3ccc(C(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1.
What is the InChIKey of 4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenoxy]benzoic acid?
The InChIKey is NWPDTJHUTFTCJO-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H22N2O6/c1-16-23(27-26(31)32-17(2)18-6-4-3-5-7-18)24(34-28-16)19-8-12-21(13-9-19)33-22-14-10-20(11-15-22)25(29)30/h3-15,17H,1-2H3,(H,27,31)(H,29,30)/t17-/m1/s1.
What are the key properties of 4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenoxy]benzoic acid?
4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenoxy]benzoic acid has a molecular weight of 458.47 g/mol, XLogP of 6.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenoxy]benzoic acid is sourced from PubChem (CID 166628123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).