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Chemical ID: 7017645
Chemical ID:
7017645
Name [?]:
1-(3-diethylaminopropyl)-4-(3-ethoxybenzoyl)-3-hydroxy-5-(4-propoxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
CCCOc1ccc(cc1)C2C(=C(C(=O)N2CCCN(CC)CC)O)C(=O)c3cccc(c3)OCC
InChi [?]:
InChI=1/C29H38N2O5/c1-5-19-36-23-15-13-21(14-16-23)26-25(27(32)22-11-9-12-24(20-22)35-8-4)28(33)29(34)31(26)18-10-17-30(6-2)7-3/h9,11-16,20,26,33H,5-8,10,17-19H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,22,24,36,2,21,23,35,30,18,29,31,7,9,6,10,19,17,3,33,8,28,5,32,12,11,26,13,14,20,16,27,25,15,34,4/E:(2,3)(6,7)(13,14)(15,16)/rA:36cCCCOCCCCCCCCCCONCCCNCCCCOCOCCCCCCOCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;s11;d12;s13;d14;s11s14;s16;s17;s18;s19;s20;s21;s20;s23;s13;s12;d26;s26;s28;d29;s30;d31;d28s32;s32;s34;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H38N2O5 |
All Atoms: | 74 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.4947 |
Area: | 808.722 |
Solvation: | -6.72338 |
Coulombic: | -63.2095 |
Bond Count [?]
All: | 38 |
Single: | 29 |
Double: | 9 |
Rotors: | 14 |
Chiral: | 0 |
Rigid Segments: | 11 |
Chemical Properties
Molecular Weight: | 494.622 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 5.29 |
LogP (Chemaxon): | 0.66 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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