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Chemical ID: 4863276
Chemical ID:
4863276
Name [?]:
1-(3-diethylaminopropyl)-3-hydroxy-5-(3-methoxy-4-propoxy-phenyl)-4-(4-methylbenzoyl)-5H-pyrrol-2-one
SMILES [?]:
CCCOc1ccc(cc1OC)C2C(=C(C(=O)N2CCCN(CC)CC)O)C(=O)c3ccc(cc3)C
InChi [?]:
InChI=1/C29H38N2O5/c1-6-18-36-23-15-14-22(19-24(23)35-5)26-25(27(32)21-12-10-20(4)11-13-21)28(33)29(34)31(26)17-9-16-30(7-2)8-3/h10-15,19,26,33H,6-9,16-18H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,24,26,36,12,2,23,25,20,32,34,31,35,7,6,21,19,3,9,33,30,8,5,10,14,13,28,15,16,22,18,29,27,17,11,4/E:(2,3)(7,8)(10,11)(12,13)/rA:36cCCCOCCCCCCOCCCCCONCCCNCCCCOCOCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s10;s11;s8;s13;d14;s15;d16;s13s16;s18;s19;s20;s21;s22;s23;s22;s25;s15;s14;d28;s28;s30;d31;s32;d33;d30s34;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H38N2O5 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.4606 |
Area: | 796.41 |
Solvation: | -7.44961 |
Coulombic: | -62.9012 |
Bond Count [?]
All: | 38 |
Single: | 29 |
Double: | 9 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 11 |
Chemical Properties
Molecular Weight: | 494.622 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 5.04 |
LogP (Chemaxon): | 0.78 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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