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Chemical ID: 5290581
Chemical ID:
5290581
Name [?]:
4-(4-butoxybenzoyl)-3-hydroxy-1-(2-methoxyethyl)-5-(3,4,5-trimethoxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCOc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3cc(c(c(c3)OC)OC)OC)CCOC)O
InChi [?]:
InChI=1/C27H33NO8/c1-6-7-13-36-19-10-8-17(9-11-19)24(29)22-23(28(12-14-32-2)27(31)25(22)30)18-15-20(33-3)26(35-5)21(16-18)34-4/h8-11,15-16,23,30H,6-7,12-14H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,35,27,31,29,2,3,8,10,7,11,32,4,33,25,21,9,20,6,24,22,14,19,12,15,23,16,18,13,36,17,34,26,30,28,5/E:(3,4)(8,9)(10,11)(15,16)(20,21)(33,34)/rA:36cCCCCOCCCCCCCOCCCONCCCCCCCOCOCOCCCOCO/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;s28;s22;s30;s18;s32;s33;s34;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H33NO8 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.39567 |
Area: | 751.922 |
Solvation: | -10.4024 |
Coulombic: | -79.4097 |
Bond Count [?]
All: | 38 |
Single: | 29 |
Double: | 9 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 11 |
Chemical Properties
Molecular Weight: | 499.553 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 9 |
XLogP: | 3.62 |
LogP (Chemaxon): | 2.26 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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