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Chemical ID: 7034094
Chemical ID:
7034094
Name [?]:
1-(2-diethylaminoethyl)-5-(3-ethoxyphenyl)-3-hydroxy-4-(4-propoxybenzoyl)-5H-pyrrol-2-one
SMILES [?]:
CCCOc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3cccc(c3)OCC)CCN(CC)CC)O
InChi [?]:
InChI=1/C28H36N2O5/c1-5-18-35-22-14-12-20(13-15-22)26(31)24-25(21-10-9-11-23(19-21)34-8-4)30(28(33)27(24)32)17-16-29(6-2)7-3/h9-15,19,25,32H,5-8,16-18H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,32,34,27,2,31,33,26,21,20,22,7,9,6,10,29,28,3,24,8,19,5,23,13,18,11,14,15,30,17,12,35,16,25,4/E:(2,3)(6,7)(12,13)(14,15)/rA:35cCCCOCCCCCCCOCCCONCCCCCCCOCCCCNCCCCO/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;d13;s14;d15;s15;s13s17;s18;s19;d20;s21;d22;d19s23;s23;s25;s26;s17;s28;s29;s30;s31;s30;s33;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H36N2O5 |
All Atoms: | 71 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.198 |
Area: | 780.426 |
Solvation: | -6.31265 |
Coulombic: | -63.6578 |
Bond Count [?]
All: | 37 |
Single: | 28 |
Double: | 9 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 480.596 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 4.93 |
LogP (Chemaxon): | 0.95 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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