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Chemical ID: 7015128
Chemical ID:
7015128
Name [?]:
4-(3-ethoxybenzoyl)-3-hydroxy-1-(2-methoxyethyl)-5-(3,4,5-trimethoxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
CCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3cc(c(c(c3)OC)OC)OC)CCOC)O
InChi [?]:
InChI=1/C25H29NO8/c1-6-34-17-9-7-8-15(12-17)22(27)20-21(26(10-11-30-2)25(29)23(20)28)16-13-18(31-3)24(33-5)19(14-16)32-4/h7-9,12-14,21,28H,6,10-11H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,33,25,29,27,2,6,7,5,30,31,9,23,19,8,18,4,22,20,12,17,10,13,21,14,16,11,34,15,32,24,28,26,3/E:(3,4)(13,14)(18,19)(31,32)/rA:34cCCOCCCCCCCOCCCONCCCCCCCOCOCOCCCOCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s8;d10;s10;d12;s13;d14;s14;s12s16;s17;s18;d19;s20;d21;d18s22;s22;s24;s21;s26;s20;s28;s16;s30;s31;s32;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H29NO8 |
All Atoms: | 63 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.7893 |
Area: | 700.93 |
Solvation: | -10.734 |
Coulombic: | -78.2784 |
Bond Count [?]
All: | 36 |
Single: | 27 |
Double: | 9 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 471.5 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 9 |
XLogP: | 2.69 |
LogP (Chemaxon): | 1.39 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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