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Chemical ID: 7022625
Chemical ID:
7022625
Name [?]:
2-[4-[1-(2-dimethylaminoethyl)-4-hydroxy-3-(4-isopropoxy-2-methyl-benzoyl)-5-oxo-2H-pyrrol-2-yl]phenoxy]acetamide
SMILES [?]:
Cc1cc(ccc1C(=O)C2=C(C(=O)N(C2c3ccc(cc3)OCC(=O)N)CCN(C)C)O)OC(C)C
InChi [?]:
InChI=1/C27H33N3O6/c1-16(2)36-20-10-11-21(17(3)14-20)25(32)23-24(30(13-12-29(4)5)27(34)26(23)33)18-6-8-19(9-7-18)35-15-22(28)31/h6-11,14,16,24,33H,12-13,15H2,1-5H3,(H2,28,31)
InChi Info:
AuxInfo=1/1/N:35,36,1,30,31,17,21,18,20,5,6,28,27,3,23,34,2,16,19,4,7,24,10,15,8,11,12,26,29,14,25,9,32,13,22,33/E:(1,2)(4,5)(6,7)(8,9)/rA:36cCCCCCCCCOCCCONCCCCCCCOCCONCCNCCOOCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;d10;s11;d12;s12;s10s14;s15;s16;d17;s18;d19;d16s20;s19;s22;s23;d24;s24;s14;s27;s28;s29;s29;s11;s4;s33;s34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H33N3O6 |
All Atoms: | 69 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.0187 |
Area: | 741.986 |
Solvation: | -8.53093 |
Coulombic: | -86.5898 |
Bond Count [?]
All: | 38 |
Single: | 28 |
Double: | 10 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 495.568 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 9 |
XLogP: | 2.86 |
LogP (Chemaxon): | -0.91 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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