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Chemical ID: 4814668
Chemical ID:
4814668
Name [?]:
4-(4-benzyloxy-2-methyl-benzoyl)-1-(3-dimethylaminopropyl)-3-hydroxy-5-(p-tolyl)-5H-pyrrol-2-one
SMILES [?]:
Cc1ccc(cc1)C2C(=C(C(=O)N2CCCN(C)C)O)C(=O)c3ccc(cc3C)OCc4ccccc4
InChi [?]:
InChI=1/C31H34N2O4/c1-21-11-13-24(14-12-21)28-27(30(35)31(36)33(28)18-8-17-32(3)4)29(34)26-16-15-25(19-22(26)2)37-20-23-9-6-5-7-10-23/h5-7,9-16,19,28,35H,8,17-18,20H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,29,18,19,35,34,36,15,33,37,3,7,4,6,25,24,16,14,27,31,2,28,32,5,26,23,9,8,21,10,11,17,13,22,20,12,30/E:(3,4)(6,7)(9,10)(11,12)(13,14)/rA:37cCCCCCCCCCCCONCCCNCCOCOCCCCCCCOCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;d11;s8s11;s13;s14;s15;s16;s17;s17;s10;s9;d21;s21;s23;d24;s25;d26;d23s27;s28;s26;s30;s31;s32;d33;s34;d35;d32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H34N2O4 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.1362 |
Area: | 759.418 |
Solvation: | -5.84921 |
Coulombic: | -57.5146 |
Bond Count [?]
All: | 40 |
Single: | 28 |
Double: | 12 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 498.613 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 5.91 |
LogP (Chemaxon): | 1.89 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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