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Chemical ID: 7022755
Chemical ID:
7022755
Name [?]:
5-(4-butoxy-3-methoxy-phenyl)-1-(2-dimethylaminoethyl)-4-(4-ethoxy-3-methyl-benzoyl)-3-hydroxy-5H-pyrrol-2-one
SMILES [?]:
CCCCOc1ccc(cc1OC)C2C(=C(C(=O)N2CCN(C)C)O)C(=O)c3ccc(c(c3)C)OCC
InChi [?]:
InChI=1/C29H38N2O6/c1-7-9-16-37-23-13-10-20(18-24(23)35-6)26-25(28(33)29(34)31(26)15-14-30(4)5)27(32)21-11-12-22(36-8-2)19(3)17-21/h10-13,17-18,26,33H,7-9,14-16H2,1-6H3
InChi Info:
AuxInfo=1/0/N:1,37,34,23,24,13,2,36,3,8,29,30,7,21,20,4,33,10,32,9,28,31,6,11,15,14,26,16,17,22,19,27,25,18,12,35,5/E:(4,5)/rA:37cCCCCOCCCCCCOCCCCCONCCNCCOCOCCCCCCCOCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s12;s9;s14;d15;s16;d17;s14s17;s19;s20;s21;s22;s22;s16;s15;d26;s26;s28;d29;s30;d31;d28s32;s32;s31;s35;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H38N2O6 |
All Atoms: | 75 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.2344 |
Area: | 805.22 |
Solvation: | -8.89608 |
Coulombic: | -69.078 |
Bond Count [?]
All: | 39 |
Single: | 30 |
Double: | 9 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 510.622 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 4.53 |
LogP (Chemaxon): | 0.94 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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