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Chemical ID: 7022853
Chemical ID:
7022853
Name [?]:
1-(2-dimethylaminoethyl)-3-hydroxy-4-(4-methoxy-2-methyl-benzoyl)-5-(4-pentoxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCCOc1ccc(cc1)C2C(=C(C(=O)N2CCN(C)C)O)C(=O)c3ccc(cc3C)OC
InChi [?]:
InChI=1/C28H36N2O5/c1-6-7-8-17-35-21-11-9-20(10-12-21)25-24(27(32)28(33)30(25)16-15-29(3)4)26(31)23-14-13-22(34-5)18-19(23)2/h9-14,18,25,32H,6-8,15-17H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,33,22,23,35,2,3,4,9,11,8,12,29,28,20,19,5,31,32,10,7,30,27,14,13,25,15,16,21,18,26,24,17,34,6/E:(3,4)(9,10)(11,12)/rA:35cCCCCCOCCCCCCCCCCONCCNCCOCOCCCCCCCOC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s10;s13;d14;s15;d16;s13s16;s18;s19;s20;s21;s21;s15;s14;d25;s25;s27;d28;s29;d30;d27s31;s32;s30;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H36N2O5 |
All Atoms: | 71 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.5473 |
Area: | 732.183 |
Solvation: | -6.75729 |
Coulombic: | -63.159 |
Bond Count [?]
All: | 37 |
Single: | 28 |
Double: | 9 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 480.596 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 5.24 |
LogP (Chemaxon): | 1.29 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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