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Chemical ID: 7019792
Chemical ID:
7019792
Name [?]:
1-benzyl-4-(2,5-dimethylbenzoyl)-3-hydroxy-5-(4-isopropylphenyl)-5H-pyrrol-2-one
SMILES [?]:
Cc1ccc(c(c1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)C(C)C)Cc4ccccc4)O)C
InChi [?]:
InChI=1/C29H29NO3/c1-18(2)22-12-14-23(15-13-22)26-25(27(31)24-16-19(3)10-11-20(24)4)28(32)29(33)30(26)17-21-8-6-5-7-9-21/h5-16,18,26,32H,17H2,1-4H3
InChi Info:
AuxInfo=1/0/N:23,24,1,33,29,28,30,27,31,3,4,18,20,17,21,7,25,22,2,5,26,19,16,6,10,15,8,11,12,14,9,32,13/E:(1,2)(6,7)(8,9)(12,13)(14,15)/rA:33cCCCCCCCCOCCCONCCCCCCCCCCCCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;d10;s11;d12;s12;s10s14;s15;s16;d17;s18;d19;d16s20;s19;s22;s22;s14;s25;s26;d27;s28;d29;d26s30;s11;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H29NO3 |
All Atoms: | 62 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.0118 |
Area: | 634.869 |
Solvation: | -3.85996 |
Coulombic: | -46.7882 |
Bond Count [?]
All: | 36 |
Single: | 24 |
Double: | 12 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 439.546 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 7.19 |
LogP (Chemaxon): | 6.13 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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