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Chemical ID: 7035783
Chemical ID:
7035783
Name [?]:
1-(3-diethylaminopropyl)-5-(3-ethoxy-4-isopentyloxy-phenyl)-4-(4-fluorobenzoyl)-3-hydroxy-5H-pyrrol-2-one
SMILES [?]:
CCN(CC)CCCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)F)c3ccc(c(c3)OCC)OCCC(C)C
InChi [?]:
InChI=1/C31H41FN2O5/c1-6-33(7-2)17-9-18-34-28(23-12-15-25(26(20-23)38-8-3)39-19-16-21(4)5)27(30(36)31(34)37)29(35)22-10-13-24(32)14-11-22/h10-15,20-21,28,36H,6-9,16-19H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,5,33,38,39,2,4,32,7,19,23,26,20,22,27,36,6,8,35,30,37,18,25,21,28,29,11,10,16,12,13,24,3,9,17,15,14,31,34/E:(1,2)(4,5)(6,7)(10,11)(13,14)/rA:39cCCNCCCCCNCCCCOOCOCCCCCCFCCCCCCOCCOCCCCC/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;s10;d11;s9s12;d13;s12;s11;d16;s16;s18;d19;s20;d21;d18s22;s21;s10;s25;d26;s27;d28;d25s29;s29;s31;s32;s28;s34;s35;s36;s37;s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H41FN2O5 |
All Atoms: | 80 |
Heavy Atoms: | 39 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.8153 |
Area: | 850.716 |
Solvation: | -8.45262 |
Coulombic: | -66.4247 |
Bond Count [?]
All: | 41 |
Single: | 32 |
Double: | 9 |
Rotors: | 15 |
Chiral: | 0 |
Rigid Segments: | 11 |
Chemical Properties
Molecular Weight: | 540.666 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 6.26 |
LogP (Chemaxon): | 1.51 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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