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Chemical ID: 4864402
Chemical ID:
4864402
Name [?]:
4-benzoyl-3-hydroxy-5-(3-methoxy-4-propoxy-phenyl)-1-(2-morpholinoethyl)-5H-pyrrol-2-one
SMILES [?]:
CCCOc1ccc(cc1OC)C2C(=C(C(=O)N2CCN3CCOCC3)O)C(=O)c4ccccc4
InChi [?]:
InChI=1/C27H32N2O6/c1-3-15-35-21-10-9-20(18-22(21)33-2)24-23(25(30)19-7-5-4-6-8-19)26(31)27(32)29(24)12-11-28-13-16-34-17-14-28/h4-10,18,24,31H,3,11-17H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,12,2,33,32,34,31,35,7,6,20,19,22,26,3,23,25,9,30,8,5,10,14,13,28,15,16,21,18,29,27,17,11,24,4/E:(5,6)(7,8)(13,14)(16,17)/rA:35cCCCOCCCCCCOCCCCCONCCNCCOCCOCOCCCCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s10;s11;s8;s13;d14;s15;d16;s13s16;s18;s19;s20;s21;s22;s23;s24;s21s25;s15;s14;d28;s28;s30;d31;s32;d33;d30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H32N2O6 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.56498 |
Area: | 738.547 |
Solvation: | -8.89869 |
Coulombic: | -70.5591 |
Bond Count [?]
All: | 38 |
Single: | 29 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 480.553 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 2.99 |
LogP (Chemaxon): | 0.77 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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