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Chemical ID: 4843162
Chemical ID:
4843162
Name [?]:
5-(2,3-dimethoxyphenyl)-3-hydroxy-1-(3-morpholinopropyl)-4-(4-propoxybenzoyl)-5H-pyrrol-2-one
SMILES [?]:
CCCOc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3cccc(c3OC)OC)CCCN4CCOCC4)O
InChi [?]:
InChI=1/C29H36N2O7/c1-4-17-38-21-11-9-20(10-12-21)26(32)24-25(22-7-5-8-23(35-2)28(22)36-3)31(29(34)27(24)33)14-6-13-30-15-18-37-19-16-30/h5,7-12,25,33H,4,6,13-19H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,28,26,2,21,30,20,22,7,9,6,10,31,29,33,37,3,34,36,8,5,19,23,13,18,11,14,24,15,32,17,12,38,16,27,25,35,4/E:(9,10)(11,12)(15,16)(18,19)/rA:38cCCCOCCCCCCCOCCCONCCCCCCCOCOCCCCNCCOCCO/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;d13;s14;d15;s15;s13s17;s18;s19;d20;s21;d22;d19s23;s24;s25;s23;s27;s17;s29;s30;s31;s32;s33;s34;s35;s32s36;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H36N2O7 |
All Atoms: | 38 |
Heavy Atoms: | 38 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.3988 |
Area: | 780.047 |
Solvation: | -9.10235 |
Coulombic: | -78.156 |
Bond Count [?]
All: | 41 |
Single: | 32 |
Double: | 9 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 524.605 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 9 |
XLogP: | 3.27 |
LogP (Chemaxon): | 0.06 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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