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Chemical ID: 7033727
Chemical ID:
7033727
Name [?]:
1-(2-dimethylaminoethyl)-4-(4-ethoxybenzoyl)-3-hydroxy-5-(3-isopentyloxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
CCOc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3cccc(c3)OCCC(C)C)CCN(C)C)O
InChi [?]:
InChI=1/C28H36N2O5/c1-6-34-22-12-10-20(11-13-22)26(31)24-25(30(16-15-29(4)5)28(33)27(24)32)21-8-7-9-23(18-21)35-17-14-19(2)3/h7-13,18-19,25,32H,6,14-17H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,28,29,33,34,2,20,19,21,6,8,5,9,26,31,30,25,23,27,7,18,4,22,12,17,10,13,14,32,16,11,35,15,3,24/E:(2,3)(4,5)(10,11)(12,13)/rA:35cCCOCCCCCCCOCCCONCCCCCCCOCCCCCCCNCCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s10;d12;s13;d14;s14;s12s16;s17;s18;d19;s20;d21;d18s22;s22;s24;s25;s26;s27;s27;s16;s30;s31;s32;s32;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H36N2O5 |
All Atoms: | 71 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.0181 |
Area: | 774.034 |
Solvation: | -6.33275 |
Coulombic: | -63.9077 |
Bond Count [?]
All: | 37 |
Single: | 28 |
Double: | 9 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 480.596 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 5.16 |
LogP (Chemaxon): | 1.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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