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Chemical ID: 6431605
Chemical ID:
6431605
Name [?]:
4-(4-allyloxy-2-methyl-benzoyl)-1-(2-dimethylaminoethyl)-3-hydroxy-5-(4-methoxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
Cc1cc(ccc1C(=O)C2=C(C(=O)N(C2c3ccc(cc3)OC)CCN(C)C)O)OCC=C
InChi [?]:
InChI=1/C26H30N2O5/c1-6-15-33-20-11-12-21(17(2)16-20)24(29)22-23(18-7-9-19(32-5)10-8-18)28(14-13-27(3)4)26(31)25(22)30/h6-12,16,23,30H,1,13-15H2,2-5H3
InChi Info:
AuxInfo=1/0/N:33,1,27,28,23,32,17,21,18,20,5,6,25,24,31,3,2,16,19,4,7,10,15,8,11,12,26,14,9,29,13,22,30/E:(3,4)(7,8)(9,10)/rA:33cCCCCCCCCOCCCONCCCCCCCOCCCNCCOOCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;d10;s11;d12;s12;s10s14;s15;s16;d17;s18;d19;d16s20;s19;s22;s14;s24;s25;s26;s26;s11;s4;s30;s31;d32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H30N2O5 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.9254 |
Area: | 679.276 |
Solvation: | -7.0565 |
Coulombic: | -63.5402 |
Bond Count [?]
All: | 35 |
Single: | 25 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 450.527 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 3.93 |
LogP (Chemaxon): | 0.43 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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