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Chemical ID: 7033543
Chemical ID:
7033543
Name [?]:
4-(4-ethoxybenzoyl)-3-hydroxy-1-(3-morpholinopropyl)-5-(3-propoxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
CCCOc1cccc(c1)C2C(=C(C(=O)N2CCCN3CCOCC3)O)C(=O)c4ccc(cc4)OCC
InChi [?]:
InChI=1/C29H36N2O6/c1-3-17-37-24-8-5-7-22(20-24)26-25(27(32)21-9-11-23(12-10-21)36-4-2)28(33)29(34)31(26)14-6-13-30-15-18-35-19-16-30/h5,7-12,20,26,33H,3-4,6,13-19H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,37,2,36,7,18,8,6,30,34,31,33,19,17,21,25,3,22,24,10,29,9,32,5,12,11,27,13,14,20,16,28,26,15,23,35,4/E:(9,10)(11,12)(15,16)(18,19)/rA:37cCCCOCCCCCCCCCCONCCCNCCOCCOCOCCCCCCOCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s9;s11;d12;s13;d14;s11s14;s16;s17;s18;s19;s20;s21;s22;s23;s20s24;s13;s12;d27;s27;s29;d30;s31;d32;d29s33;s32;s35;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H36N2O6 |
All Atoms: | 73 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.1639 |
Area: | 803.069 |
Solvation: | -7.91278 |
Coulombic: | -70.9018 |
Bond Count [?]
All: | 40 |
Single: | 31 |
Double: | 9 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 508.606 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 4.04 |
LogP (Chemaxon): | 0.71 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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