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Chemical ID: 4352580
Chemical ID:
4352580
Name [?]:
5-(2-fluorophenyl)-3-hydroxy-1-(4-methoxyphenyl)-4-(3-phenylprop-2-enoyl)-5H-pyrrol-2-one
SMILES [?]:
COc1ccc(cc1)N2C(C(=C(C2=O)O)C(=O)C=Cc3ccccc3)c4ccccc4F
InChi [?]:
InChI=1/C26H20FNO4/c1-32-19-14-12-18(13-15-19)28-24(20-9-5-6-10-21(20)27)23(25(30)26(28)31)22(29)16-11-17-7-3-2-4-8-17/h2-16,24,30H,1H3
InChi Info:
AuxInfo=1/0/N:1,23,22,24,28,29,21,25,27,30,19,5,7,4,8,18,20,6,3,26,31,16,11,10,12,13,32,9,17,15,14,2/E:(3,4)(7,8)(12,13)(14,15)/rA:32cCOCCCCCCNCCCCOOCOCCCCCCCCCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;d11;s9s12;d13;s12;s11;d16;s16;w18;s19;s20;d21;s22;d23;d20s24;s10;s26;d27;s28;d29;d26s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H20FNO4 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.46335 |
Area: | 600.458 |
Solvation: | -5.54811 |
Coulombic: | -55.4245 |
Bond Count [?]
All: | 35 |
Single: | 22 |
Double: | 13 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 429.44 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 5.11 |
LogP (Chemaxon): | 4.3 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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