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Chemical ID: 7033718
Chemical ID:
7033718
Name [?]:
1-(3-diethylaminopropyl)-4-(4-ethoxybenzoyl)-3-hydroxy-5-(3-pentoxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCCOc1cccc(c1)C2C(=C(C(=O)N2CCCN(CC)CC)O)C(=O)c3ccc(cc3)OCC
InChi [?]:
InChI=1/C31H42N2O5/c1-5-9-10-21-38-26-14-11-13-24(22-26)28-27(29(34)23-15-17-25(18-16-23)37-8-4)30(35)31(36)33(28)20-12-19-32(6-2)7-3/h11,13-18,22,28,35H,5-10,12,19-21H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,24,26,38,2,23,25,37,3,4,9,20,10,8,31,35,32,34,21,19,5,12,30,11,33,7,14,13,28,15,16,22,18,29,27,17,36,6/E:(2,3)(6,7)(15,16)(17,18)/rA:38cCCCCCOCCCCCCCCCCONCCCNCCCCOCOCCCCCCOCC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s11;s13;d14;s15;d16;s13s16;s18;s19;s20;s21;s22;s23;s22;s25;s15;s14;d28;s28;s30;d31;s32;d33;d30s34;s33;s36;s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H42N2O5 |
All Atoms: | 80 |
Heavy Atoms: | 38 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 15.1805 |
Area: | 863.426 |
Solvation: | -6.40516 |
Coulombic: | -64.1797 |
Bond Count [?]
All: | 40 |
Single: | 31 |
Double: | 9 |
Rotors: | 16 |
Chiral: | 0 |
Rigid Segments: | 12 |
Chemical Properties
Molecular Weight: | 522.676 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 6.43 |
LogP (Chemaxon): | 1.45 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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