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Chemical ID: 7022621
Chemical ID:
7022621
Name [?]:
2-[4-[1-(2-dimethylaminoethyl)-3-(4-ethoxy-2-methyl-benzoyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]phenoxy]acetamide
SMILES [?]:
CCOc1ccc(c(c1)C)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)OCC(=O)N)CCN(C)C)O
InChi [?]:
InChI=1/C26H31N3O6/c1-5-34-19-10-11-20(16(2)14-19)24(31)22-23(29(13-12-28(3)4)26(33)25(22)32)17-6-8-18(9-7-17)35-15-21(27)30/h6-11,14,23,32H,5,12-13,15H2,1-4H3,(H2,27,30)
InChi Info:
AuxInfo=1/1/N:1,10,33,34,2,20,24,21,23,5,6,31,30,9,26,8,19,22,4,7,27,13,18,11,14,15,29,32,17,28,12,35,16,3,25/E:(3,4)(6,7)(8,9)/rA:35cCCOCCCCCCCCOCCCONCCCCCCCOCCONCCNCCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s8;s7;d11;s11;d13;s14;d15;s15;s13s17;s18;s19;d20;s21;d22;d19s23;s22;s25;s26;d27;s27;s17;s30;s31;s32;s32;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H31N3O6 |
All Atoms: | 66 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.01503 |
Area: | 712.758 |
Solvation: | -8.80392 |
Coulombic: | -86.0539 |
Bond Count [?]
All: | 37 |
Single: | 27 |
Double: | 10 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 481.541 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 9 |
XLogP: | 2.4 |
LogP (Chemaxon): | -1.31 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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