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Chemical ID: 7017560
Chemical ID:
7017560
Name [?]:
1-benzyl-4-(3-butoxybenzoyl)-3-hydroxy-5-(p-tolyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)C)Cc4ccccc4)O
InChi [?]:
InChI=1/C29H29NO4/c1-3-4-17-34-24-12-8-11-23(18-24)27(31)25-26(22-15-13-20(2)14-16-22)30(29(33)28(25)32)19-21-9-6-5-7-10-21/h5-16,18,26,32H,3-4,17,19H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,26,2,3,31,30,32,8,29,33,9,7,22,24,21,25,4,11,27,23,28,20,10,6,14,19,12,15,16,18,13,34,17,5/E:(6,7)(9,10)(13,14)(15,16)/rA:34cCCCCOCCCCCCCOCCCONCCCCCCCCCCCCCCCO/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s10;d12;s12;d14;s15;d16;s16;s14s18;s19;s20;d21;s22;d23;d20s24;s23;s18;s27;s28;d29;s30;d31;d28s32;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H29NO4 |
All Atoms: | 63 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.8476 |
Area: | 719.284 |
Solvation: | -5.13447 |
Coulombic: | -53.6434 |
Bond Count [?]
All: | 37 |
Single: | 25 |
Double: | 12 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 455.545 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 6.61 |
LogP (Chemaxon): | 5.42 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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