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Chemical ID: 5293329
Chemical ID:
5293329
Name [?]:
5-(2,3-dimethoxyphenyl)-3-hydroxy-4-(4-isobutoxybenzoyl)-1-(2-methoxyethyl)-5H-pyrrol-2-one
SMILES [?]:
CC(C)COc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3cccc(c3OC)OC)CCOC)O
InChi [?]:
InChI=1/C26H31NO7/c1-16(2)15-34-18-11-9-17(10-12-18)23(28)21-22(27(13-14-31-3)26(30)24(21)29)19-7-6-8-20(32-4)25(19)33-5/h6-12,16,22,29H,13-15H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,3,33,29,27,22,21,23,8,10,7,11,30,31,4,2,9,6,20,24,14,19,12,15,25,16,18,13,34,17,32,28,26,5/E:(1,2)(9,10)(11,12)/rA:34cCCCCOCCCCCCCOCCCONCCCCCCCOCOCCCOCO/rB:s1;s2;s2;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;d14;s15;d16;s16;s14s18;s19;s20;d21;s22;d23;d20s24;s25;s26;s24;s28;s18;s30;s31;s32;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H31NO7 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.37398 |
Area: | 691.393 |
Solvation: | -7.91086 |
Coulombic: | -74.0647 |
Bond Count [?]
All: | 36 |
Single: | 27 |
Double: | 9 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 469.527 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 3.56 |
LogP (Chemaxon): | 2.52 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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