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Chemical ID: 4126770
Chemical ID:
4126770
Name [?]:
4-(4-butoxy-3-methyl-benzoyl)-1-(2-diethylaminoethyl)-3-hydroxy-5-(4-hydroxy-3-methoxy-phenyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCOc1ccc(cc1C)C(=O)C2=C(C(=O)N(C2c3ccc(c(c3)OC)O)CCN(CC)CC)O
InChi [?]:
InChI=1/C29H38N2O6/c1-6-9-16-37-23-13-11-21(17-19(23)4)27(33)25-26(20-10-12-22(32)24(18-20)36-5)31(29(35)28(25)34)15-14-30(7-2)8-3/h10-13,17-18,26,32,34H,6-9,14-16H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,34,36,12,28,2,33,35,3,22,8,23,7,31,30,4,10,26,11,21,9,24,6,25,15,20,13,16,17,32,19,29,14,37,18,27,5/E:(2,3)(7,8)/rA:37cCCCCOCCCCCCCCOCCCONCCCCCCCOCOCCNCCCCO/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s9;d13;s13;d15;s16;d17;s17;s15s19;s20;s21;d22;s23;d24;d21s25;s25;s27;s24;s19;s30;s31;s32;s33;s32;s35;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H38N2O6 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.9324 |
Area: | 808.022 |
Solvation: | -8.26819 |
Coulombic: | -78.1973 |
Bond Count [?]
All: | 39 |
Single: | 30 |
Double: | 9 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 510.622 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 4.9 |
LogP (Chemaxon): | 1.18 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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