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Chemical ID: 4126340
Chemical ID:
4126340
Name [?]:
4-(4-butoxy-3-methyl-benzoyl)-5-(3,4-dimethoxyphenyl)-1-(2-dimethylaminoethyl)-3-hydroxy-5H-pyrrol-2-one
SMILES [?]:
CCCCOc1ccc(cc1C)C(=O)C2=C(C(=O)N(C2c3ccc(c(c3)OC)OC)CCN(C)C)O
InChi [?]:
InChI=1/C28H36N2O6/c1-7-8-15-36-21-11-10-20(16-18(21)2)26(31)24-25(19-9-12-22(34-5)23(17-19)35-6)30(14-13-29(3)4)28(33)27(24)32/h9-12,16-17,25,32H,7-8,13-15H2,1-6H3
InChi Info:
AuxInfo=1/0/N:1,12,34,35,30,28,2,3,22,8,7,23,32,31,4,10,26,11,21,9,6,24,25,15,20,13,16,17,33,19,14,36,18,29,27,5/E:(3,4)/rA:36cCCCCOCCCCCCCCOCCCONCCCCCCCOCOCCCNCCO/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;s29;s19;s31;s32;s33;s33;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H36N2O6 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.5049 |
Area: | 780.099 |
Solvation: | -8.99754 |
Coulombic: | -68.882 |
Bond Count [?]
All: | 38 |
Single: | 29 |
Double: | 9 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 496.595 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 4.1 |
LogP (Chemaxon): | 0.61 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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