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Chemical ID: 4846364
Chemical ID:
4846364
Name [?]:
5-(4-bromophenyl)-4-(4-chlorobenzoyl)-1-(2-furylmethyl)-3-hydroxy-5H-pyrrol-2-one
SMILES [?]:
c1cc(oc1)CN2C(C(=C(C2=O)O)C(=O)c3ccc(cc3)Cl)c4ccc(cc4)Br
InChi [?]:
InChI=1/C22H15BrClNO4/c23-15-7-3-13(4-8-15)19-18(20(26)14-5-9-16(24)10-6-14)21(27)22(28)25(19)12-17-2-1-11-29-17/h1-11,19,27H,12H2
InChi Info:
AuxInfo=1/0/N:1,2,24,28,17,21,25,27,18,20,5,6,23,16,26,19,3,9,8,14,10,11,29,22,7,15,13,12,4/E:(3,4)(5,6)(7,8)(9,10)/rA:29cCCCOCCNCCCCOOCOCCCCCCClCCCCCCBr/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;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H15BrClNO4 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.67815 |
Area: | 598.407 |
Solvation: | -5.28204 |
Coulombic: | -50.7295 |
Bond Count [?]
All: | 32 |
Single: | 21 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 472.716 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.03 |
LogP (Chemaxon): | 4.26 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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