NW2

2-[2-[3-[(3~{S})-3-azanyl-2,3-dihydro-1-benzofuran-5-yl]-5-propan-2-yl-phenyl]ethoxy]-3-methoxy-benzoic acid

Created: 2019-12-20
Last modified:  2020-07-08

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Chemical Details

Formal Charge0
Atom Count62
Chiral Atom Count1
Bond Count65
Aromatic Bond Count18
2D diagram of NW2
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Chemical Component Summary

Name2-[2-[3-[(3~{S})-3-azanyl-2,3-dihydro-1-benzofuran-5-yl]-5-propan-2-yl-phenyl]ethoxy]-3-methoxy-benzoic acid
Systematic Name (OpenEye OEToolkits)2-[2-[3-[(3~{S})-3-azanyl-2,3-dihydro-1-benzofuran-5-yl]-5-propan-2-yl-phenyl]ethoxy]-3-methoxy-benzoic acid
FormulaC27 H29 N O5
Molecular Weight447.523
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385COc1cccc(C(O)=O)c1OCCc2cc(cc(c2)c3ccc4OC[CH](N)c4c3)C(C)C
SMILESOpenEye OEToolkits2.0.7CC(C)c1cc(cc(c1)c2ccc3c(c2)C(CO3)N)CCOc4c(cccc4OC)C(=O)O
Canonical SMILESCACTVS3.385 COc1cccc(C(O)=O)c1OCCc2cc(cc(c2)c3ccc4OC[C@@H](N)c4c3)C(C)C
Canonical SMILESOpenEye OEToolkits2.0.7 CC(C)c1cc(cc(c1)c2ccc3c(c2)[C@@H](CO3)N)CCOc4c(cccc4OC)C(=O)O
InChIInChI1.03 InChI=1S/C27H29NO5/c1-16(2)19-11-17(9-10-32-26-21(27(29)30)5-4-6-25(26)31-3)12-20(13-19)18-7-8-24-22(14-18)23(28)15-33-24/h4-8,11-14,16,23H,9-10,15,28H2,1-3H3,(H,29,30)/t23-/m1/s1
InChIKeyInChI1.03 KXSZMPGKDDBJRE-HSZRJFAPSA-N

Related Resource References

Resource NameReference
PubChem 146673502