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Chemical ID: 7023455
Chemical ID:
7023455
Name [?]:
2-[4-[1-(2-diethylaminoethyl)-4-hydroxy-3-(2-methyl-4-propoxy-benzoyl)-5-oxo-2H-pyrrol-2-yl]phenoxy]acetamide
SMILES [?]:
CCCOc1ccc(c(c1)C)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)OCC(=O)N)CCN(CC)CC)O
InChi [?]:
InChI=1/C29H37N3O6/c1-5-16-37-22-12-13-23(19(4)17-22)27(34)25-26(20-8-10-21(11-9-20)38-18-24(30)33)32(29(36)28(25)35)15-14-31(6-2)7-3/h8-13,17,26,35H,5-7,14-16,18H2,1-4H3,(H2,30,33)
InChi Info:
AuxInfo=1/1/N:1,35,37,11,2,34,36,21,25,22,24,6,7,32,31,3,10,27,9,20,23,5,8,28,14,19,12,15,16,30,33,18,29,13,38,17,4,26/E:(2,3)(6,7)(8,9)(10,11)/rA:38cCCCOCCCCCCCCOCCCONCCCCCCCOCCONCCNCCCCO/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s9;s8;d12;s12;d14;s15;d16;s16;s14s18;s19;s20;d21;s22;d23;d20s24;s23;s26;s27;d28;s28;s18;s31;s32;s33;s34;s33;s36;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H37N3O6 |
All Atoms: | 75 |
Heavy Atoms: | 38 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.741 |
Area: | 779.148 |
Solvation: | -8.73766 |
Coulombic: | -86.8947 |
Bond Count [?]
All: | 40 |
Single: | 30 |
Double: | 10 |
Rotors: | 14 |
Chiral: | 0 |
Rigid Segments: | 11 |
Chemical Properties
Molecular Weight: | 523.621 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 9 |
XLogP: | 3.6 |
LogP (Chemaxon): | -0.25 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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