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Chemical ID: 4826836
Chemical ID:
4826836
Name [?]:
1-(3-dimethylaminopropyl)-5-(4-ethoxyphenyl)-3-hydroxy-4-(4-isobutoxy-2-methyl-benzoyl)-5H-pyrrol-2-one
SMILES [?]:
CCOc1ccc(cc1)C2C(=C(C(=O)N2CCCN(C)C)O)C(=O)c3ccc(cc3C)OCC(C)C
InChi [?]:
InChI=1/C29H38N2O5/c1-7-35-22-11-9-21(10-12-22)26-25(28(33)29(34)31(26)16-8-15-30(5)6)27(32)24-14-13-23(17-20(24)4)36-18-19(2)3/h9-14,17,19,26,33H,7-8,15-16,18H2,1-6H3
InChi Info:
AuxInfo=1/0/N:1,35,36,31,20,21,2,17,6,8,5,9,27,26,18,16,29,33,34,30,7,4,28,25,11,10,23,12,13,19,15,24,22,14,3,32/E:(2,3)(5,6)(9,10)(11,12)/rA:36cCCOCCCCCCCCCCONCCCNCCOCOCCCCCCCOCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;d11;s12;d13;s10s13;s15;s16;s17;s18;s19;s19;s12;s11;d23;s23;s25;d26;s27;d28;d25s29;s30;s28;s32;s33;s34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H38N2O5 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.1534 |
Area: | 754.051 |
Solvation: | -6.6979 |
Coulombic: | -63.0071 |
Bond Count [?]
All: | 38 |
Single: | 29 |
Double: | 9 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 494.622 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 5.18 |
LogP (Chemaxon): | 0.91 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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