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Chemical ID: 6615042
Chemical ID:
6615042
Name [?]:
1-(3-diethylaminopropyl)-4-(4-ethoxybenzoyl)-3-hydroxy-5-(4-pentoxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCCOc1ccc(cc1)C2C(=C(C(=O)N2CCCN(CC)CC)O)C(=O)c3ccc(cc3)OCC
InChi [?]:
InChI=1/C31H42N2O5/c1-5-9-10-22-38-26-16-12-23(13-17-26)28-27(29(34)24-14-18-25(19-15-24)37-8-4)30(35)31(36)33(28)21-11-20-32(6-2)7-3/h12-19,28,35H,5-11,20-22H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,24,26,38,2,23,25,37,3,4,20,9,11,31,35,8,12,32,34,21,19,5,10,30,33,7,14,13,28,15,16,22,18,29,27,17,36,6/E:(2,3)(6,7)(12,13)(14,15)(16,17)(18,19)/rA:38cCCCCCOCCCCCCCCCCONCCCNCCCCOCOCCCCCCOCC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s10;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: | 38 |
Heavy Atoms: | 38 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 14.8898 |
Area: | 858.506 |
Solvation: | -6.57281 |
Coulombic: | -64.0408 |
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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