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Chemical ID: 6615196
Chemical ID:
6615196
Name [?]:
4-(4-allyloxybenzoyl)-5-(3,4-dichlorophenyl)-1-(2-furylmethyl)-3-hydroxy-5H-pyrrol-2-one
SMILES [?]:
C=CCOc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc(c(c3)Cl)Cl)Cc4ccco4)O
InChi [?]:
InChI=1/C25H19Cl2NO5/c1-2-11-32-17-8-5-15(6-9-17)23(29)21-22(16-7-10-19(26)20(27)13-16)28(25(31)24(21)30)14-18-4-3-12-33-18/h2-10,12-13,22,30H,1,11,14H2
InChi Info:
AuxInfo=1/0/N:1,2,30,29,7,9,20,6,10,21,3,31,24,27,8,19,5,28,22,23,13,18,11,14,15,26,25,17,12,33,16,4,32/E:(5,6)(8,9)/rA:33cCCCOCCCCCCCOCCCONCCCCCCCClClCCCCCOO/rB:d1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;d13;s14;d15;s15;s13s17;s18;s19;d20;s21;d22;d19s23;s23;s22;s17;s27;d28;s29;d30;s28s31;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H19Cl2NO5 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.0543 |
Area: | 711.394 |
Solvation: | -6.73051 |
Coulombic: | -58.9994 |
Bond Count [?]
All: | 36 |
Single: | 24 |
Double: | 12 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 484.328 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 5.38 |
LogP (Chemaxon): | 4.47 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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