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Chemical ID: 7034972
Chemical ID:
7034972
Name [?]:
5-(3-butoxyphenyl)-4-(4-chlorobenzoyl)-1-(2-furylmethyl)-3-hydroxy-5H-pyrrol-2-one
SMILES [?]:
CCCCOc1cccc(c1)C2C(=C(C(=O)N2Cc3ccco3)O)C(=O)c4ccc(cc4)Cl
InChi [?]:
InChI=1/C26H24ClNO5/c1-2-3-13-32-20-7-4-6-18(15-20)23-22(24(29)17-9-11-19(27)12-10-17)25(30)26(31)28(23)16-21-8-5-14-33-21/h4-12,14-15,23,30H,2-3,13,16H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,3,8,21,9,7,20,28,32,29,31,4,22,11,18,27,10,30,6,19,13,12,25,14,15,33,17,26,24,16,5,23/E:(9,10)(11,12)/rA:33cCCCCOCCCCCCCCCCONCCCCCOOCOCCCCCCCl/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s10;s12;d13;s14;d15;s12s15;s17;s18;d19;s20;d21;s19s22;s14;s13;d25;s25;s27;d28;s29;d30;d27s31;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H24ClNO5 |
All Atoms: | 57 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.4952 |
Area: | 715.901 |
Solvation: | -6.40228 |
Coulombic: | -58.3053 |
Bond Count [?]
All: | 36 |
Single: | 25 |
Double: | 11 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 465.925 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 5.49 |
LogP (Chemaxon): | 4.42 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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