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Chemical ID: 7446580
Chemical ID:
7446580
Name [?]:
5-(4-bromophenyl)-4-(1-hydroxy-3-phenyl-prop-2-enylidene)-1-phenyl-pyrrolidine-2,3-dione
SMILES [?]:
c1ccc(cc1)C=CC(=C2C(N(C(=O)C2=O)c3ccccc3)c4ccc(cc4)Br)O
InChi [?]:
InChI=1/C25H18BrNO3/c26-19-14-12-18(13-15-19)23-22(21(28)16-11-17-7-3-1-4-8-17)24(29)25(30)27(23)20-9-5-2-6-10-20/h1-16,23,28H
InChi Info:
AuxInfo=1/0/N:1,20,2,6,19,21,3,5,18,22,7,24,28,25,27,8,4,23,26,17,9,10,11,15,13,29,12,30,16,14/E:(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)/rA:30cCCCCCCCCCCCNCOCOCCCCCCCCCCCCBrO/rB:s1;d2;s3;d4;d1s5;s4;w7;s8;w9;s10;s11;s12;d13;s10s13;d15;s12;s17;d18;s19;d20;d17s21;s11;s23;d24;s25;d26;d23s27;s26;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H18BrNO3 |
All Atoms: | 48 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.282 |
Area: | 601.264 |
Solvation: | -3.7496 |
Coulombic: | -46.3073 |
Bond Count [?]
All: | 33 |
Single: | 20 |
Double: | 13 |
Rotors: | 4 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 460.319 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.19 |
LogP (Chemaxon): | 5.33 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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