Chemical ID: 6748678

c1cc(cc(c1)F)C2C(=C(c3ccc(cc3)Br)O)C(=O)C(=O)N2CCO
Chemical ID:
6748678
Name [?]:
4-[(4-bromophenyl)-hydroxy-methylene]-5-(3-fluorophenyl)-1-(2-hydroxyethyl)pyrrolidine-2,3-dione
SMILES [?]:
c1cc(cc(c1)F)C2C(=C(c3ccc(cc3)Br)O)C(=O)C(=O)N2CCO
InChi [?]:
InChI=1/C19H15BrFNO4/c20-13-6-4-11(5-7-13)17(24)15-16(12-2-1-3-14(21)10-12)22(8-9-23)19(26)18(15)25/h1-7,10,16,23-24H,8-9H2
InChi Info:
AuxInfo=1/0/N:1,2,6,12,16,13,15,24,25,4,11,3,14,5,9,8,10,19,21,17,7,23,26,18,20,22/E:(4,5)(6,7)/rA:26cCCCCCCFCCCCCCCCCBrOCOCONCCO/rB:s1;d2;s3;d4;d1s5;s5;s3;s8;w9;s10;s11;d12;s13;d14;d11s15;s14;s10;s9;d19;s19;d21;s8s21;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H15BrFNO4
All Atoms:41
Heavy Atoms:26
Chiral Atoms:1
ZAP Information [?]
Total:8.1676
Area:526.963
Solvation:-5.00646
Coulombic:-65.1781
Bond Count [?]
All:28
Single:19
Double:9
Rotors:4
Chiral:1
Rigid Segments:4
Chemical Properties
Molecular Weight:420.229
H-Bond Donors:2
H-Bond Acceptors:5
XLogP:2.8
LogP (Chemaxon):2.26

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Descriptor Annotations

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