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Chemical ID: 4403492
Chemical ID:
4403492
Name [?]:
3-hydroxy-1-(2-methoxyethyl)-4-(4-methylbenzoyl)-5-(3-phenoxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
Cc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3cccc(c3)Oc4ccccc4)CCOC)O
InChi [?]:
InChI=1/C27H25NO5/c1-18-11-13-19(14-12-18)25(29)23-24(28(15-16-32-2)27(31)26(23)30)20-7-6-10-22(17-20)33-21-8-4-3-5-9-21/h3-14,17,24,30H,15-16H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,32,26,25,27,18,17,24,28,19,3,7,4,6,29,30,21,2,5,16,23,20,10,15,8,11,12,14,9,33,13,31,22/E:(4,5)(8,9)(11,12)(13,14)/rA:33cCCCCCCCCOCCCONCCCCCCCOCCCCCCCCOCO/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;d10;s11;d12;s12;s10s14;s15;s16;d17;s18;d19;d16s20;s20;s22;s23;d24;s25;d26;d23s27;s14;s29;s30;s31;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H25NO5 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.4957 |
Area: | 679.47 |
Solvation: | -5.49099 |
Coulombic: | -60.9528 |
Bond Count [?]
All: | 36 |
Single: | 24 |
Double: | 12 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 443.491 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.93 |
LogP (Chemaxon): | 3.96 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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