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Chemical ID: 7017619
Chemical ID:
7017619
Name [?]:
1-(3-diethylaminopropyl)-3-hydroxy-5-(3-hydroxyphenyl)-4-(3-methoxybenzoyl)-5H-pyrrol-2-one
SMILES [?]:
CCN(CC)CCCN1C(C(=C(C1=O)O)C(=O)c2cccc(c2)OC)c3cccc(c3)O
InChi [?]:
InChI=1/C25H30N2O5/c1-4-26(5-2)13-8-14-27-22(17-9-6-11-19(28)15-17)21(24(30)25(27)31)23(29)18-10-7-12-20(16-18)32-3/h6-7,9-12,15-16,22,28,30H,4-5,8,13-14H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,5,25,2,4,28,20,7,27,19,29,21,6,8,31,23,26,18,30,22,11,10,16,12,13,3,9,32,17,15,14,24/E:(1,2)(4,5)/rA:32cCCNCCCCCNCCCCOOCOCCCCCCOCCCCCCCO/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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H30N2O5 |
All Atoms: | 62 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.8934 |
Area: | 702.692 |
Solvation: | -6.67393 |
Coulombic: | -70.7731 |
Bond Count [?]
All: | 34 |
Single: | 25 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 438.516 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 3.76 |
LogP (Chemaxon): | -0.53 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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