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Chemical ID: 7035911
Chemical ID:
7035911
Name [?]:
5-(3-benzyloxyphenyl)-3-hydroxy-4-(4-methoxybenzoyl)-1-(2-morpholinoethyl)-5H-pyrrol-2-one
SMILES [?]:
COc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3cccc(c3)OCc4ccccc4)CCN5CCOCC5)O
InChi [?]:
InChI=1/C31H32N2O6/c1-37-25-12-10-23(11-13-25)29(34)27-28(33(31(36)30(27)35)15-14-32-16-18-38-19-17-32)24-8-5-9-26(20-24)39-21-22-6-3-2-4-7-22/h2-13,20,28,35H,14-19,21H2,1H3
InChi Info:
AuxInfo=1/0/N:1,28,27,29,19,26,30,18,20,5,7,4,8,32,31,34,38,35,37,22,24,25,6,17,3,21,11,16,9,12,13,33,15,10,39,14,2,36,23/E:(3,4)(6,7)(10,11)(12,13)(16,17)(18,19)/rA:39cCOCCCCCCCOCCCONCCCCCCCOCCCCCCCCCNCCOCCO/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;s25;d26;s27;d28;d25s29;s15;s31;s32;s33;s34;s35;s36;s33s37;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H32N2O6 |
All Atoms: | 71 |
Heavy Atoms: | 39 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.7983 |
Area: | 806.097 |
Solvation: | -8.35411 |
Coulombic: | -72.1272 |
Bond Count [?]
All: | 43 |
Single: | 31 |
Double: | 12 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 528.596 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 4.19 |
LogP (Chemaxon): | 1.73 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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