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Chemical ID: 4647918
Chemical ID:
4647918
Name [?]:
4-benzoyl-1-(3-dimethylaminopropyl)-3-hydroxy-5-(3,4,5-trimethoxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
CN(C)CCCN1C(C(=C(C1=O)O)C(=O)c2ccccc2)c3cc(c(c(c3)OC)OC)OC
InChi [?]:
InChI=1/C25H30N2O6/c1-26(2)12-9-13-27-21(17-14-18(31-3)24(33-5)19(15-17)32-4)20(23(29)25(27)30)22(28)16-10-7-6-8-11-16/h6-8,10-11,14-15,21,29H,9,12-13H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,3,29,33,31,19,18,20,5,17,21,4,6,27,23,16,22,26,24,9,8,14,10,25,11,2,7,15,13,12,28,32,30/E:(1,2)(3,4)(7,8)(10,11)(14,15)(18,19)(31,32)/rA:33cCNCCCCNCCCCOOCOCCCCCCCCCCCCOCOCOC/rB:s1;s2;s2;s4;s5;s6;s7;s8;d9;s7s10;d11;s10;s9;d14;s14;s16;d17;s18;d19;d16s20;s8;s22;d23;s24;d25;d22s26;s26;s28;s25;s30;s24;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H30N2O6 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.82387 |
Area: | 666.081 |
Solvation: | -8.82816 |
Coulombic: | -69.0811 |
Bond Count [?]
All: | 35 |
Single: | 26 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 454.516 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 2.75 |
LogP (Chemaxon): | -1.38 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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