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Chemical ID: 6614397
Chemical ID:
6614397
Name [?]:
5-(4-ethylphenyl)-3-hydroxy-4-(4-isobutoxy-2-methyl-benzoyl)-1-(3-methoxypropyl)-5H-pyrrol-2-one
SMILES [?]:
CCc1ccc(cc1)C2C(=C(C(=O)N2CCCOC)O)C(=O)c3ccc(cc3C)OCC(C)C
InChi [?]:
InChI=1/C28H35NO5/c1-6-20-8-10-21(11-9-20)25-24(27(31)28(32)29(25)14-7-15-33-5)26(30)23-13-12-22(16-19(23)4)34-17-18(2)3/h8-13,16,18,25,31H,6-7,14-15,17H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,33,34,29,19,2,16,4,8,5,7,25,24,15,17,27,31,32,28,3,6,26,23,10,9,21,11,12,14,22,20,13,18,30/E:(2,3)(8,9)(10,11)/rA:34cCCCCCCCCCCCCONCCCOCOCOCCCCCCCOCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;d12;s9s12;s14;s15;s16;s17;s18;s11;s10;d21;s21;s23;d24;s25;d26;d23s27;s28;s26;s30;s31;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H35NO5 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.6142 |
Area: | 724.829 |
Solvation: | -6.50656 |
Coulombic: | -59.3928 |
Bond Count [?]
All: | 36 |
Single: | 27 |
Double: | 9 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 465.581 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 5.7 |
LogP (Chemaxon): | 4.4 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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