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Chemical ID: 4108165
Chemical ID:
4108165
Name [?]:
4-(4-allyloxy-2-methyl-benzoyl)-1-(2-diethylaminoethyl)-3-hydroxy-5-(4-methoxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
CCN(CC)CCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2C)OCC=C)c3ccc(cc3)OC
InChi [?]:
InChI=1/C28H34N2O5/c1-6-17-35-22-13-14-23(19(4)18-22)26(31)24-25(20-9-11-21(34-5)12-10-20)30(28(33)27(24)32)16-15-29(7-2)8-3/h6,9-14,18,25,32H,1,7-8,15-17H2,2-5H3
InChi Info:
AuxInfo=1/0/N:27,1,5,23,35,26,2,4,29,33,30,32,19,18,6,7,25,21,22,28,31,20,17,10,9,15,11,12,3,8,16,14,13,34,24/E:(2,3)(7,8)(9,10)(11,12)/rA:35cCCNCCCCNCCCCOOCOCCCCCCCOCCCCCCCCCOC/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;d10;s8s11;d12;s11;s10;d15;s15;s17;d18;s19;d20;d17s21;s22;s20;s24;s25;d26;s9;s28;d29;s30;d31;d28s32;s31;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H34N2O5 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.7567 |
Area: | 705.635 |
Solvation: | -6.88414 |
Coulombic: | -63.9875 |
Bond Count [?]
All: | 37 |
Single: | 27 |
Double: | 10 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 478.58 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 4.78 |
LogP (Chemaxon): | 1.01 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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