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Chemical ID: 4126699
Chemical ID:
4126699
Name [?]:
4-(4-benzyloxy-3-methyl-benzoyl)-1-(2-dimethylaminoethyl)-3-hydroxy-5-(p-tolyl)-5H-pyrrol-2-one
SMILES [?]:
Cc1ccc(cc1)C2C(=C(C(=O)N2CCN(C)C)O)C(=O)c3ccc(c(c3)C)OCc4ccccc4
InChi [?]:
InChI=1/C30H32N2O4/c1-20-10-12-23(13-11-20)27-26(29(34)30(35)32(27)17-16-31(3)4)28(33)24-14-15-25(21(2)18-24)36-19-22-8-6-5-7-9-22/h5-15,18,27,34H,16-17,19H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,28,17,18,34,33,35,32,36,3,7,4,6,23,24,15,14,27,30,2,26,31,5,22,25,9,8,20,10,11,16,13,21,19,12,29/E:(3,4)(6,7)(8,9)(10,11)(12,13)/rA:36cCCCCCCCCCCCONCCNCCOCOCCCCCCCOCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;d11;s8s11;s13;s14;s15;s16;s16;s10;s9;d20;s20;s22;d23;s24;d25;d22s26;s26;s25;s29;s30;s31;d32;s33;d34;d31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H32N2O4 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.2892 |
Area: | 766.48 |
Solvation: | -5.87275 |
Coulombic: | -57.5488 |
Bond Count [?]
All: | 39 |
Single: | 27 |
Double: | 12 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 484.586 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 5.34 |
LogP (Chemaxon): | 2.24 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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