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Chemical ID: 4864397
Chemical ID:
4864397
Name [?]:
4-(4-ethoxybenzoyl)-3-hydroxy-1-(3-morpholinopropyl)-5-(4-propoxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
CCCOc1ccc(cc1)C2C(=C(C(=O)N2CCCN3CCOCC3)O)C(=O)c4ccc(cc4)OCC
InChi [?]:
InChI=1/C29H36N2O6/c1-3-18-37-24-10-6-21(7-11-24)26-25(27(32)22-8-12-23(13-9-22)36-4-2)28(33)29(34)31(26)15-5-14-30-16-19-35-20-17-30/h6-13,26,33H,3-5,14-20H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,37,2,36,18,7,9,30,34,6,10,31,33,19,17,21,25,3,22,24,8,29,32,5,12,11,27,13,14,20,16,28,26,15,23,35,4/E:(6,7)(8,9)(10,11)(12,13)(16,17)(19,20)/rA:37cCCCOCCCCCCCCCCONCCCNCCOCCOCOCCCCCCOCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;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: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.9007 |
Area: | 800.927 |
Solvation: | -8.12247 |
Coulombic: | -70.7137 |
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): | 0.68 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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