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Chemical ID: 7018780
Chemical ID:
7018780
Name [?]:
4-(2,5-dimethylbenzoyl)-3-hydroxy-1-(2-methoxyethyl)-5-(3,4,5-trimethoxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
Cc1ccc(c(c1)C(=O)C2=C(C(=O)N(C2c3cc(c(c(c3)OC)OC)OC)CCOC)O)C
InChi [?]:
InChI=1/C25H29NO7/c1-14-7-8-15(2)17(11-14)22(27)20-21(26(9-10-30-3)25(29)23(20)28)16-12-18(31-4)24(33-6)19(13-16)32-5/h7-8,11-13,21,28H,9-10H2,1-6H3
InChi Info:
AuxInfo=1/0/N:1,33,31,23,27,25,3,4,28,29,7,21,17,2,5,16,6,20,18,10,15,8,11,19,12,14,9,32,13,30,22,26,24/E:(4,5)(12,13)(18,19)(31,32)/rA:33cCCCCCCCCOCCCONCCCCCCCOCOCOCCCOCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;d10;s11;d12;s12;s10s14;s15;s16;d17;s18;d19;d16s20;s20;s22;s19;s24;s18;s26;s14;s28;s29;s30;s11;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H29NO7 |
All Atoms: | 62 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.89438 |
Area: | 658.558 |
Solvation: | -8.56957 |
Coulombic: | -72.7275 |
Bond Count [?]
All: | 35 |
Single: | 26 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 455.5 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 3.23 |
LogP (Chemaxon): | 2.24 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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