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Chemical ID: 7023125
Chemical ID:
7023125
Name [?]:
4-(4-ethoxybenzoyl)-3-hydroxy-1-(3-morpholinopropyl)-5-(4-pentoxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCCOc1ccc(cc1)C2C(=C(C(=O)N2CCCN3CCOCC3)O)C(=O)c4ccc(cc4)OCC
InChi [?]:
InChI=1/C31H40N2O6/c1-3-5-6-20-39-26-12-8-23(9-13-26)28-27(29(34)24-10-14-25(15-11-24)38-4-2)30(35)31(36)33(28)17-7-16-32-18-21-37-22-19-32/h8-15,28,35H,3-7,16-22H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,39,2,38,3,4,20,9,11,32,36,8,12,33,35,21,19,23,27,5,24,26,10,31,34,7,14,13,29,15,16,22,18,30,28,17,25,37,6/E:(8,9)(10,11)(12,13)(14,15)(18,19)(21,22)/rA:39cCCCCCOCCCCCCCCCCONCCCNCCOCCOCOCCCCCCOCC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s10;s13;d14;s15;d16;s13s16;s18;s19;s20;s21;s22;s23;s24;s25;s22s26;s15;s14;d29;s29;s31;d32;s33;d34;d31s35;s34;s37;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H40N2O6 |
All Atoms: | 79 |
Heavy Atoms: | 39 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.25 |
Area: | 854.124 |
Solvation: | -8.1031 |
Coulombic: | -71.3322 |
Bond Count [?]
All: | 42 |
Single: | 33 |
Double: | 9 |
Rotors: | 14 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 536.659 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 5.18 |
LogP (Chemaxon): | 1.47 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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