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Chemical ID: 7017599
Chemical ID:
7017599
Name [?]:
1-benzyl-4-(3-butoxybenzoyl)-3-hydroxy-5-(3-hydroxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3cccc(c3)O)Cc4ccccc4)O
InChi [?]:
InChI=1/C28H27NO5/c1-2-3-15-34-23-14-8-12-21(17-23)26(31)24-25(20-11-7-13-22(30)16-20)29(28(33)27(24)32)18-19-9-5-4-6-10-19/h4-14,16-17,25,30,32H,2-3,15,18H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,3,31,30,32,22,8,29,33,21,9,23,7,4,25,11,27,28,20,10,24,6,14,19,12,15,16,18,26,13,34,17,5/E:(5,6)(9,10)/rA:34cCCCCOCCCCCCCOCCCONCCCCCCCOCCCCCCCO/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;s24;s18;s27;s28;d29;s30;d31;d28s32;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H27NO5 |
All Atoms: | 61 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.6561 |
Area: | 714.589 |
Solvation: | -6.20857 |
Coulombic: | -68.607 |
Bond Count [?]
All: | 37 |
Single: | 25 |
Double: | 12 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 457.518 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 5.77 |
LogP (Chemaxon): | 4.67 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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