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Chemical ID: 6431849
Chemical ID:
6431849
Name [?]:
4-(2,5-dimethylbenzoyl)-3-hydroxy-5-(3-hydroxyphenyl)-1-phenethyl-5H-pyrrol-2-one
SMILES [?]:
Cc1ccc(c(c1)C(=O)C2=C(C(=O)N(C2c3cccc(c3)O)CCc4ccccc4)O)C
InChi [?]:
InChI=1/C27H25NO4/c1-17-11-12-18(2)22(15-17)25(30)23-24(20-9-6-10-21(29)16-20)28(27(32)26(23)31)14-13-19-7-4-3-5-8-19/h3-12,15-16,24,29,31H,13-14H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,32,28,27,29,18,26,30,17,19,3,4,24,23,7,21,2,5,25,16,20,6,10,15,8,11,12,14,22,9,31,13/E:(4,5)(7,8)/rA:32cCCCCCCCCOCCCONCCCCCCCOCCCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;d10;s11;d12;s12;s10s14;s15;s16;d17;s18;d19;d16s20;s20;s14;s23;s24;s25;d26;s27;d28;d25s29;s11;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H25NO4 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.8378 |
Area: | 628.03 |
Solvation: | -4.86293 |
Coulombic: | -61.2522 |
Bond Count [?]
All: | 35 |
Single: | 23 |
Double: | 12 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 427.492 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 5.53 |
LogP (Chemaxon): | 4.9 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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