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Chemical ID: 6431821
Chemical ID:
6431821
Name [?]:
5-(4-benzyloxyphenyl)-4-(4-ethoxybenzoyl)-3-hydroxy-1-phenethyl-5H-pyrrol-2-one
SMILES [?]:
CCOc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)OCc4ccccc4)CCc5ccccc5)O
InChi [?]:
InChI=1/C34H31NO5/c1-2-39-28-19-15-27(16-20-28)32(36)30-31(35(34(38)33(30)37)22-21-24-9-5-3-6-10-24)26-13-17-29(18-14-26)40-23-25-11-7-4-8-12-25/h3-20,31,37H,2,21-23H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,37,29,36,38,28,30,35,39,27,31,19,23,6,8,20,22,5,9,33,32,25,34,26,18,7,4,21,12,17,10,13,14,16,11,40,15,3,24/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/rA:40cCCOCCCCCCCOCCCONCCCCCCCOCCCCCCCCCCCCCCCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s10;d12;s13;d14;s14;s12s16;s17;s18;d19;s20;d21;d18s22;s21;s24;s25;s26;d27;s28;d29;d26s30;s16;s32;s33;s34;d35;s36;d37;d34s38;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C34H31NO5 |
All Atoms: | 40 |
Heavy Atoms: | 40 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.9414 |
Area: | 833.302 |
Solvation: | -6.89116 |
Coulombic: | -61.4433 |
Bond Count [?]
All: | 44 |
Single: | 29 |
Double: | 15 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 533.614 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 7.03 |
LogP (Chemaxon): | 5.87 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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