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Chemical ID: 7034027
Chemical ID:
7034027
Name [?]:
5-(3-allyloxyphenyl)-3-hydroxy-1-(2-morpholinoethyl)-4-(4-propoxybenzoyl)-5H-pyrrol-2-one
SMILES [?]:
CCCOc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3cccc(c3)OCC=C)CCN4CCOCC4)O
InChi [?]:
InChI=1/C29H34N2O6/c1-3-16-36-23-10-8-21(9-11-23)27(32)25-26(22-6-5-7-24(20-22)37-17-4-2)31(29(34)28(25)33)13-12-30-14-18-35-19-15-30/h4-11,20,26,33H,2-3,12-19H2,1H3
InChi Info:
AuxInfo=1/0/N:1,28,2,27,21,20,22,7,9,6,10,30,29,32,36,3,26,33,35,24,8,19,5,23,13,18,11,14,15,31,17,12,37,16,34,4,25/E:(8,9)(10,11)(14,15)(18,19)/rA:37cCCCOCCCCCCCOCCCONCCCCCCCOCCCCCNCCOCCO/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;d13;s14;d15;s15;s13s17;s18;s19;d20;s21;d22;d19s23;s23;s25;s26;d27;s17;s29;s30;s31;s32;s33;s34;s31s35;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H34N2O6 |
All Atoms: | 71 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.0514 |
Area: | 796.803 |
Solvation: | -7.86865 |
Coulombic: | -72.7252 |
Bond Count [?]
All: | 40 |
Single: | 30 |
Double: | 10 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 506.59 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 3.88 |
LogP (Chemaxon): | 1.51 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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