Chemical ID: 7015714

CCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3cccc(c3)Br)CCN4CCOCC4)O
Chemical ID:
7015714
Name [?]:
5-(3-bromophenyl)-4-(3-ethoxybenzoyl)-3-hydroxy-1-(2-morpholinoethyl)-5H-pyrrol-2-one
SMILES [?]:
CCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3cccc(c3)Br)CCN4CCOCC4)O
InChi [?]:
InChI=1/C25H27BrN2O5/c1-2-33-20-8-4-6-18(16-20)23(29)21-22(17-5-3-7-19(26)15-17)28(25(31)24(21)30)10-9-27-11-13-32-14-12-27/h3-8,15-16,22,30H,2,9-14H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,20,6,19,7,21,5,26,25,28,32,29,31,23,9,18,8,22,4,12,17,10,13,14,24,27,16,11,33,15,30,3/E:(11,12)(13,14)/rA:33cCCOCCCCCCCOCCCONCCCCCCCBrCCNCCOCCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s8;d10;s10;d12;s13;d14;s14;s12s16;s17;s18;d19;s20;d21;d18s22;s22;s16;s25;s26;s27;s28;s29;s30;s27s31;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C25H27BrN2O5
All Atoms:60
Heavy Atoms:33
Chiral Atoms:1
ZAP Information [?]
Total:10.946
Area:709.873
Solvation:-6.80078
Coulombic:-63.5635
Bond Count [?]
All:36
Single:27
Double:9
Rotors:8
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:515.396
H-Bond Donors:1
H-Bond Acceptors:7
XLogP:3.79
LogP (Chemaxon):1.2

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