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Chemical ID: 7017606
Chemical ID:
7017606
Name [?]:
1-(3-diethylaminopropyl)-3-hydroxy-5-(4-hydroxy-3-methoxy-phenyl)-4-(3-methoxybenzoyl)-5H-pyrrol-2-one
SMILES [?]:
CCN(CC)CCCN1C(C(=C(C1=O)O)C(=O)c2cccc(c2)OC)c3ccc(c(c3)OC)O
InChi [?]:
InChI=1/C26H32N2O6/c1-5-27(6-2)13-8-14-28-23(17-11-12-20(29)21(16-17)34-4)22(25(31)26(28)32)24(30)18-9-7-10-19(15-18)33-3/h7,9-12,15-16,23,29,31H,5-6,8,13-14H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,5,25,33,2,4,20,7,19,21,27,28,6,8,23,31,26,18,22,29,30,11,10,16,12,13,3,9,34,17,15,14,24,32/E:(1,2)(5,6)/rA:34cCCNCCCCCNCCCCOOCOCCCCCCOCCCCCCCOCO/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;s10;d11;s9s12;d13;s12;s11;d16;s16;s18;d19;s20;d21;d18s22;s22;s24;s10;s26;d27;s28;d29;d26s30;s30;s32;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H32N2O6 |
All Atoms: | 66 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.91122 |
Area: | 733.697 |
Solvation: | -8.4312 |
Coulombic: | -77.2241 |
Bond Count [?]
All: | 36 |
Single: | 27 |
Double: | 9 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 468.542 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 3.68 |
LogP (Chemaxon): | -0.79 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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