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Chemical ID: 4126596
Chemical ID:
4126596
Name [?]:
1-(2-diethylaminoethyl)-3-hydroxy-4-(4-methoxy-2-methyl-benzoyl)-5-(3-phenoxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
CCN(CC)CCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2C)OC)c3cccc(c3)Oc4ccccc4
InChi [?]:
InChI=1/C31H34N2O5/c1-5-32(6-2)17-18-33-28(22-11-10-14-25(20-22)38-23-12-8-7-9-13-23)27(30(35)31(33)36)29(34)26-16-15-24(37-4)19-21(26)3/h7-16,19-20,28,35H,5-6,17-18H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,5,23,25,2,4,36,35,37,28,27,34,38,29,19,18,6,7,21,31,22,26,33,20,30,17,10,9,15,11,12,3,8,16,14,13,24,32/E:(1,2)(5,6)(8,9)(12,13)/rA:38cCCNCCCCNCCCCOOCOCCCCCCCOCCCCCCCOCCCCCC/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;d10;s8s11;d12;s11;s10;d15;s15;s17;d18;s19;d20;d17s21;s22;s20;s24;s9;s26;d27;s28;d29;d26s30;s30;s32;s33;d34;s35;d36;d33s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H34N2O5 |
All Atoms: | 38 |
Heavy Atoms: | 38 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.6635 |
Area: | 677.783 |
Solvation: | -6.28105 |
Coulombic: | -64.1713 |
Bond Count [?]
All: | 41 |
Single: | 29 |
Double: | 12 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 514.612 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 5.73 |
LogP (Chemaxon): | 1.94 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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