C01

(2S)-(4-ISOPROPYLPHENYL)[(2-METHYL-3-OXO-5,7-DIPROPYL-2,3-DIHYDRO-1,2-BENZISOXAZOL-6-YL)OXY]ACETATE

Created: 2005-04-26
Last modified:  2020-06-05

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Chemical Details

Formal Charge-1
Atom Count61
Chiral Atom Count1
Bond Count63
Aromatic Bond Count16
2D diagram of C01
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Chemical Component Summary

Name(2S)-(4-ISOPROPYLPHENYL)[(2-METHYL-3-OXO-5,7-DIPROPYL-2,3-DIHYDRO-1,2-BENZISOXAZOL-6-YL)OXY]ACETATE
SynonymsALPHA-ARYLOXYPHENYLACETIC ACID AGONIST
Systematic Name (OpenEye OEToolkits)(2S)-2-[(2-methyl-3-oxo-5,7-dipropyl-1,2-benzoxazol-6-yl)oxy]-2-(4-propan-2-ylphenyl)ethanoate
FormulaC25 H30 N O5
Molecular Weight424.509
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04[O-]C(=O)C(Oc2c(cc1c(ON(C1=O)C)c2CCC)CCC)c3ccc(cc3)C(C)C
SMILESCACTVS3.341CCCc1cc2C(=O)N(C)Oc2c(CCC)c1O[CH](C([O-])=O)c3ccc(cc3)C(C)C
SMILESOpenEye OEToolkits1.5.0CCCc1cc2c(c(c1OC(c3ccc(cc3)C(C)C)C(=O)[O-])CCC)ON(C2=O)C
Canonical SMILESCACTVS3.341 CCCc1cc2C(=O)N(C)Oc2c(CCC)c1O[C@H](C([O-])=O)c3ccc(cc3)C(C)C
Canonical SMILESOpenEye OEToolkits1.5.0 CCCc1cc2c(c(c1O[C@@H](c3ccc(cc3)C(C)C)C(=O)[O-])CCC)ON(C2=O)C
InChIInChI1.03 InChI=1S/C25H31NO5/c1-6-8-18-14-20-23(31-26(5)24(20)27)19(9-7-2)21(18)30-22(25(28)29)17-12-10-16(11-13-17)15(3)4/h10-15,22H,6-9H2,1-5H3,(H,28,29)/p-1/t22-/m0/s1
InChIKeyInChI1.03 RYNHNIDEKCRWHJ-QFIPXVFZSA-M

Related Resource References

Resource NameReference
PubChem 11840928