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Chemical ID: 4133559
Chemical ID:
4133559
Name [?]:
5-(4-butoxyphenyl)-1-(2-diethylaminoethyl)-4-(3-fluoro-4-methyl-benzoyl)-3-hydroxy-5H-pyrrol-2-one
SMILES [?]:
CCCCOc1ccc(cc1)C2C(=C(C(=O)N2CCN(CC)CC)O)C(=O)c3ccc(c(c3)F)C
InChi [?]:
InChI=1/C28H35FN2O4/c1-5-8-17-35-22-13-11-20(12-14-22)25-24(26(32)21-10-9-19(4)23(29)18-21)27(33)28(34)31(25)16-15-30(6-2)7-3/h9-14,18,25,33H,5-8,15-17H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,22,24,35,2,21,23,3,30,29,8,10,7,11,19,18,4,33,31,9,28,6,32,13,12,26,14,15,34,20,17,27,25,16,5/E:(2,3)(6,7)(11,12)(13,14)/rA:35cCCCCOCCCCCCCCCCONCCNCCCCOCOCCCCCCFC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;s12;d13;s14;d15;s12s15;s17;s18;s19;s20;s21;s20;s23;s14;s13;d26;s26;s28;d29;s30;d31;d28s32;s32;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H35FN2O4 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.7987 |
Area: | 765.896 |
Solvation: | -6.34869 |
Coulombic: | -59.8435 |
Bond Count [?]
All: | 37 |
Single: | 28 |
Double: | 9 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 482.587 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 5.55 |
LogP (Chemaxon): | 1.85 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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