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Chemical ID: 7015724
Chemical ID:
7015724
Name [?]:
5-(3,4-dimethoxyphenyl)-4-(3-ethoxybenzoyl)-3-hydroxy-1-(2-morpholinoethyl)-5H-pyrrol-2-one
SMILES [?]:
CCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3ccc(c(c3)OC)OC)CCN4CCOCC4)O
InChi [?]:
InChI=1/C27H32N2O7/c1-4-36-20-7-5-6-19(16-20)25(30)23-24(18-8-9-21(33-2)22(17-18)34-3)29(27(32)26(23)31)11-10-28-12-14-35-15-13-28/h5-9,16-17,24,31H,4,10-15H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,27,25,2,6,7,5,19,20,29,28,31,35,32,34,9,23,18,8,4,21,22,12,17,10,13,14,30,16,11,36,15,26,24,33,3/E:(12,13)(14,15)/rA:36cCCOCCCCCCCOCCCONCCCCCCCOCOCCCNCCOCCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s8;d10;s10;d12;s13;d14;s14;s12s16;s17;s18;d19;s20;d21;d18s22;s22;s24;s21;s26;s16;s28;s29;s30;s31;s32;s33;s30s34;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H32N2O7 |
All Atoms: | 68 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.09676 |
Area: | 748.014 |
Solvation: | -10.6036 |
Coulombic: | -75.7294 |
Bond Count [?]
All: | 39 |
Single: | 30 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 496.552 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 9 |
XLogP: | 2.55 |
LogP (Chemaxon): | 0.04 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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