Chemical ID: 7024661

c1cc(oc1)CN2C(C(=C(C2=O)O)C(=O)c3ccc(cc3)Cl)c4ccc(c(c4)Cl)Cl
Chemical ID:
7024661
Name [?]:
4-(4-chlorobenzoyl)-5-(3,4-dichlorophenyl)-1-(2-furylmethyl)-3-hydroxy-5H-pyrrol-2-one
SMILES [?]:
c1cc(oc1)CN2C(C(=C(C2=O)O)C(=O)c3ccc(cc3)Cl)c4ccc(c(c4)Cl)Cl
InChi [?]:
InChI=1/C22H14Cl3NO4/c23-14-6-3-12(4-7-14)20(27)18-19(13-5-8-16(24)17(25)10-13)26(22(29)21(18)28)11-15-2-1-9-30-15/h1-10,19,28H,11H2
InChi Info:
AuxInfo=1/0/N:1,2,17,21,24,18,20,25,5,28,6,16,23,19,3,26,27,9,8,14,10,11,22,30,29,7,15,13,12,4/E:(3,4)(6,7)/rA:30cCCCOCCNCCCCOOCOCCCCCCClCCCCCCClCl/rB:s1;d2;s3;d1s4;s3;s6;s7;s8;d9;s7s10;d11;s10;s9;d14;s14;s16;d17;s18;d19;d16s20;s19;s8;s23;d24;s25;d26;d23s27;s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H14Cl3NO4
All Atoms:44
Heavy Atoms:30
Chiral Atoms:1
ZAP Information [?]
Total:10.2251
Area:629.441
Solvation:-5.51094
Coulombic:-50.8896
Bond Count [?]
All:33
Single:22
Double:11
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:462.709
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:5.47
LogP (Chemaxon):4.5

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Experimental Annotations

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Descriptor Annotations

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