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Chemical ID: 4859113
Chemical ID:
4859113
Name [?]:
1-(2-diethylaminoethyl)-3-hydroxy-5-(3-methoxyphenyl)-4-[4-(m-tolylmethoxy)benzoyl]-5H-pyrrol-2-one
SMILES [?]:
CCN(CC)CCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)OCc3cccc(c3)C)c4cccc(c4)OC
InChi [?]:
InChI=1/C32H36N2O5/c1-5-33(6-2)17-18-34-29(25-11-8-12-27(20-25)38-4)28(31(36)32(34)37)30(35)24-13-15-26(16-14-24)39-21-23-10-7-9-22(3)19-23/h7-16,19-20,29,36H,5-6,17-18,21H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,5,31,39,2,4,27,34,28,26,33,35,18,22,19,21,6,7,30,37,24,29,25,17,32,20,36,10,9,15,11,12,3,8,16,14,13,38,23/E:(1,2)(5,6)(13,14)(15,16)/rA:39cCCNCCCCNCCCCOOCOCCCCCCOCCCCCCCCCCCCCCOC/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;d10;s8s11;d12;s11;s10;d15;s15;s17;d18;s19;d20;d17s21;s20;s23;s24;s25;d26;s27;d28;d25s29;s29;s9;s32;d33;s34;d35;d32s36;s36;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C32H36N2O5 |
All Atoms: | 39 |
Heavy Atoms: | 39 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.421 |
Area: | 814.23 |
Solvation: | -6.93473 |
Coulombic: | -64.4326 |
Bond Count [?]
All: | 42 |
Single: | 30 |
Double: | 12 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 528.639 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 5.87 |
LogP (Chemaxon): | 2.04 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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