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Chemical ID: 4661101
Chemical ID:
4661101
Name [?]:
5-(2-fluorophenyl)-1-hexyl-3-hydroxy-4-(4-methylbenzoyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCCCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)C)c3ccccc3F
InChi [?]:
InChI=1/C24H26FNO3/c1-3-4-5-8-15-26-21(18-9-6-7-10-19(18)25)20(23(28)24(26)29)22(27)17-13-11-16(2)12-14-17/h6-7,9-14,21,28H,3-5,8,15H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,22,2,3,4,25,26,5,24,27,18,20,17,21,6,19,16,23,28,9,8,14,10,11,29,7,15,13,12/E:(11,12)(13,14)/rA:29cCCCCCCNCCCCOOCOCCCCCCCCCCCCCF/rB:s1;s2;s3;s4;s5;s6;s7;s8;d9;s7s10;d11;s10;s9;d14;s14;s16;d17;s18;d19;d16s20;s19;s8;s23;d24;s25;d26;d23s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H26FNO3 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.0621 |
Area: | 618.963 |
Solvation: | -4.41193 |
Coulombic: | -49.0388 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 395.467 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 6.28 |
LogP (Chemaxon): | 4.83 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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