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Chemical ID: 6313895
Chemical ID:
6313895
Name [?]:
4-(4-fluorobenzoyl)-3-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-5-(4-hydroxy-3-methoxy-phenyl)-5H-pyrrol-2-one
SMILES [?]:
COc1cc(ccc1O)C2C(=C(C(=O)N2CCOCCO)O)C(=O)c3ccc(cc3)F
InChi [?]:
InChI=1/C22H22FNO7/c1-30-17-12-14(4-7-16(17)26)19-18(20(27)13-2-5-15(23)6-3-13)21(28)22(29)24(19)8-10-31-11-9-25/h2-7,12,19,25-26,28H,8-11H2,1H3
InChi Info:
AuxInfo=1/0/N:1,26,30,6,27,29,7,16,20,17,19,4,25,5,28,8,3,11,10,23,12,13,31,15,21,9,24,22,14,2,18/E:(2,3)(5,6)/rA:31cCOCCCCCCOCCCCONCCOCCOOCOCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s5;s10;d11;s12;d13;s10s13;s15;s16;s17;s18;s19;s20;s12;s11;d23;s23;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H22FNO7 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 5.75872 |
Area: | 625.295 |
Solvation: | -9.87366 |
Coulombic: | -92.8244 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 431.411 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 8 |
XLogP: | 1.97 |
LogP (Chemaxon): | 1.22 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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