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Chemical ID: 4865409
Chemical ID:
4865409
Name [?]:
5-(3-allyloxyphenyl)-3-hydroxy-4-(4-methoxybenzoyl)-1-(2-morpholinoethyl)-5H-pyrrol-2-one
SMILES [?]:
COc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3cccc(c3)OCC=C)CCN4CCOCC4)O
InChi [?]:
InChI=1/C27H30N2O6/c1-3-15-35-22-6-4-5-20(18-22)24-23(25(30)19-7-9-21(33-2)10-8-19)26(31)27(32)29(24)12-11-28-13-16-34-17-14-28/h3-10,18,24,31H,1,11-17H2,2H3
InChi Info:
AuxInfo=1/0/N:26,1,25,19,18,20,5,7,4,8,28,27,30,34,24,31,33,22,6,17,3,21,11,16,9,12,13,29,15,10,35,14,2,32,23/E:(7,8)(9,10)(13,14)(16,17)/rA:35cCOCCCCCCCOCCCONCCCCCCCOCCCCCNCCOCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;d11;s12;d13;s13;s11s15;s16;s17;d18;s19;d20;d17s21;s21;s23;s24;d25;s15;s27;s28;s29;s30;s31;s32;s29s33;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H30N2O6 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.5802 |
Area: | 743.142 |
Solvation: | -7.99835 |
Coulombic: | -71.9882 |
Bond Count [?]
All: | 38 |
Single: | 28 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 478.537 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 3.1 |
LogP (Chemaxon): | 0.73 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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