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Chemical ID: 7022581
Chemical ID:
7022581
Name [?]:
3-hydroxy-4-(4-methoxy-2-methyl-benzoyl)-1-(3-methoxypropyl)-5-(4-pentoxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCCOc1ccc(cc1)C2C(=C(C(=O)N2CCCOC)O)C(=O)c3ccc(cc3C)OC
InChi [?]:
InChI=1/C28H35NO6/c1-5-6-7-17-35-21-11-9-20(10-12-21)25-24(27(31)28(32)29(25)15-8-16-33-3)26(30)23-14-13-22(34-4)18-19(23)2/h9-14,18,25,31H,5-8,15-17H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,33,23,35,2,3,4,20,9,11,8,12,29,28,19,21,5,31,32,10,7,30,27,14,13,25,15,16,18,26,24,17,22,34,6/E:(9,10)(11,12)/rA:35cCCCCCOCCCCCCCCCCONCCCOCOCOCCCCCCCOC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s10;s13;d14;s15;d16;s13s16;s18;s19;s20;s21;s22;s15;s14;d25;s25;s27;d28;s29;d30;d27s31;s32;s30;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H35NO6 |
All Atoms: | 70 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.4259 |
Area: | 738.334 |
Solvation: | -8.03242 |
Coulombic: | -65.5607 |
Bond Count [?]
All: | 37 |
Single: | 28 |
Double: | 9 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 481.581 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 5.55 |
LogP (Chemaxon): | 3.68 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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