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Chemical ID: 6431989
Chemical ID:
6431989
Name [?]:
5-(3,4-dichlorophenyl)-4-(4-ethoxybenzoyl)-1-(2-furylmethyl)-3-hydroxy-5H-pyrrol-2-one
SMILES [?]:
CCOc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc(c(c3)Cl)Cl)Cc4ccco4)O
InChi [?]:
InChI=1/C24H19Cl2NO5/c1-2-31-16-8-5-14(6-9-16)22(28)20-21(15-7-10-18(25)19(26)12-15)27(24(30)23(20)29)13-17-4-3-11-32-17/h3-12,21,29H,2,13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,29,28,6,8,19,5,9,20,30,23,26,7,18,4,27,21,22,12,17,10,13,14,25,24,16,11,32,15,3,31/E:(5,6)(8,9)/rA:32cCCOCCCCCCCOCCCONCCCCCCCClClCCCCCOO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s10;d12;s13;d14;s14;s12s16;s17;s18;d19;s20;d21;d18s22;s22;s21;s16;s26;d27;s28;d29;s27s30;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H19Cl2NO5 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.5498 |
Area: | 689.622 |
Solvation: | -6.69071 |
Coulombic: | -57.3098 |
Bond Count [?]
All: | 35 |
Single: | 24 |
Double: | 11 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 472.317 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 5.19 |
LogP (Chemaxon): | 4.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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