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Chemical ID: 4900326
Chemical ID:
4900326
Name [?]:
4-(4-butoxybenzoyl)-3-hydroxy-5-(4-hydroxy-3-methoxy-phenyl)-1-(2-methoxyethyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCOc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc(c(c3)OC)O)CCOC)O
InChi [?]:
InChI=1/C25H29NO7/c1-4-5-13-33-18-9-6-16(7-10-18)23(28)21-22(17-8-11-19(27)20(15-17)32-3)26(12-14-31-2)25(30)24(21)29/h6-11,15,22,27,29H,4-5,12-14H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,32,27,2,3,8,10,21,7,11,22,29,4,30,25,9,20,6,23,24,14,19,12,15,16,18,28,13,33,17,31,26,5/E:(6,7)(9,10)/rA:33cCCCCOCCCCCCCOCCCONCCCCCCCOCOCCOCO/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;d14;s15;d16;s16;s14s18;s19;s20;d21;s22;d23;d20s24;s24;s26;s23;s18;s29;s30;s31;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H29NO7 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.22054 |
Area: | 702.524 |
Solvation: | -8.34257 |
Coulombic: | -81.5145 |
Bond Count [?]
All: | 35 |
Single: | 26 |
Double: | 9 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 455.5 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 3.78 |
LogP (Chemaxon): | 2.48 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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