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Chemical ID: 7017688
Chemical ID:
7017688
Name [?]:
1-(3-diethylaminopropyl)-3-hydroxy-4-(3-propoxybenzoyl)-5-(4-propoxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
CCCOc1ccc(cc1)C2C(=C(C(=O)N2CCCN(CC)CC)O)C(=O)c3cccc(c3)OCCC
InChi [?]:
InChI=1/C30H40N2O5/c1-5-19-36-24-15-13-22(14-16-24)27-26(28(33)23-11-9-12-25(21-23)37-20-6-2)29(34)30(35)32(27)18-10-17-31(7-3)8-4/h9,11-16,21,27,34H,5-8,10,17-20H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,37,22,24,2,36,21,23,30,18,29,31,7,9,6,10,19,17,3,35,33,8,28,5,32,12,11,26,13,14,20,16,27,25,15,4,34/E:(3,4)(7,8)(13,14)(15,16)/rA:37cCCCOCCCCCCCCCCONCCCNCCCCOCOCCCCCCOCCC/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;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H40N2O5 |
All Atoms: | 77 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 14.0194 |
Area: | 834.471 |
Solvation: | -6.84233 |
Coulombic: | -63.5249 |
Bond Count [?]
All: | 39 |
Single: | 30 |
Double: | 9 |
Rotors: | 15 |
Chiral: | 0 |
Rigid Segments: | 12 |
Chemical Properties
Molecular Weight: | 508.649 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 5.65 |
LogP (Chemaxon): | 1.12 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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