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Chemical ID: 6117393
Chemical ID:
6117393
Name [?]:
1-(3-dibutylaminopropyl)-4-(4-fluorobenzoyl)-3-hydroxy-5-(2-methoxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCN(CCCC)CCCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)F)c3ccccc3OC
InChi [?]:
InChI=1/C29H37FN2O4/c1-4-6-17-31(18-7-5-2)19-10-20-32-26(23-11-8-9-12-24(23)36-3)25(28(34)29(32)35)27(33)21-13-15-22(30)16-14-21/h8-9,11-16,26,34H,4-7,10,17-20H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,9,36,2,8,3,7,31,32,11,30,33,23,27,24,26,4,6,10,12,22,25,29,34,15,14,20,16,17,28,5,13,21,19,18,35/E:(1,2)(4,5)(6,7)(13,14)(15,16)(17,18)/rA:36cCCCCNCCCCCCCNCCCCOOCOCCCCCCFCCCCCCOC/rB:s1;s2;s3;s4;s5;s6;s7;s8;s5;s10;s11;s12;s13;s14;d15;s13s16;d17;s16;s15;d20;s20;s22;d23;s24;d25;d22s26;s25;s14;s29;d30;s31;d32;d29s33;s34;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H37FN2O4 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.8523 |
Area: | 754.743 |
Solvation: | -6.01629 |
Coulombic: | -60.5707 |
Bond Count [?]
All: | 38 |
Single: | 29 |
Double: | 9 |
Rotors: | 14 |
Chiral: | 0 |
Rigid Segments: | 11 |
Chemical Properties
Molecular Weight: | 496.614 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 6.19 |
LogP (Chemaxon): | 1.6 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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