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Chemical ID: 4126716
Chemical ID:
4126716
Name [?]:
4-(4-benzyloxy-3-methyl-benzoyl)-1-(2-diethylaminoethyl)-3-hydroxy-5-(4-hydroxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
CCN(CC)CCN1C(C(=C(C1=O)O)C(=O)c2ccc(c(c2)C)OCc3ccccc3)c4ccc(cc4)O
InChi [?]:
InChI=1/C31H34N2O5/c1-4-32(5-2)17-18-33-28(23-11-14-25(34)15-12-23)27(30(36)31(33)37)29(35)24-13-16-26(21(3)19-24)38-20-22-9-7-6-8-10-22/h6-16,19,28,34,36H,4-5,17-18,20H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,5,23,2,4,29,28,30,27,31,33,37,18,34,36,19,6,7,22,25,21,26,32,17,35,20,10,9,15,11,12,3,8,38,16,14,13,24/E:(1,2)(4,5)(7,8)(9,10)(11,12)(14,15)/rA:38cCCNCCCCNCCCCOOCOCCCCCCCOCCCCCCCCCCCCCO/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;d10;s8s11;d12;s11;s10;d15;s15;s17;d18;s19;d20;d17s21;s21;s20;s24;s25;s26;d27;s28;d29;d26s30;s9;s32;d33;s34;d35;d32s36;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H34N2O5 |
All Atoms: | 38 |
Heavy Atoms: | 38 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.8878 |
Area: | 777.224 |
Solvation: | -6.54285 |
Coulombic: | -73.2763 |
Bond Count [?]
All: | 41 |
Single: | 29 |
Double: | 12 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 514.612 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 5.34 |
LogP (Chemaxon): | 2.01 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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