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Chemical ID: 7019783
Chemical ID:
7019783
Name [?]:
1-benzyl-4-(2,5-dimethylbenzoyl)-3-hydroxy-5-(4-propoxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
CCCOc1ccc(cc1)C2C(=C(C(=O)N2Cc3ccccc3)O)C(=O)c4cc(ccc4C)C
InChi [?]:
InChI=1/C29H29NO4/c1-4-16-34-23-14-12-22(13-15-23)26-25(27(31)24-17-19(2)10-11-20(24)3)28(32)29(33)30(26)18-21-8-6-5-7-9-21/h5-15,17,26,32H,4,16,18H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,34,33,2,21,20,22,19,23,30,31,7,9,6,10,3,28,17,29,32,18,8,5,27,12,11,25,13,14,16,26,24,15,4/E:(6,7)(8,9)(12,13)(14,15)/rA:34cCCCOCCCCCCCCCCONCCCCCCCOCOCCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;s11;d12;s13;d14;s11s14;s16;s17;s18;d19;s20;d21;d18s22;s13;s12;d25;s25;s27;d28;s29;d30;d27s31;s32;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H29NO4 |
All Atoms: | 63 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.3662 |
Area: | 664.57 |
Solvation: | -5.24809 |
Coulombic: | -53.1267 |
Bond Count [?]
All: | 37 |
Single: | 25 |
Double: | 12 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 455.545 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 6.48 |
LogP (Chemaxon): | 5.49 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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