Chemical ID: 7018809

Cc1ccc(c(c1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)Br)CCCOC)O)C
Chemical ID:
7018809
Name [?]:
5-(4-bromophenyl)-4-(2,5-dimethylbenzoyl)-3-hydroxy-1-(3-methoxypropyl)-5H-pyrrol-2-one
SMILES [?]:
Cc1ccc(c(c1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)Br)CCCOC)O)C
InChi [?]:
InChI=1/C23H24BrNO4/c1-14-5-6-15(2)18(13-14)21(26)19-20(16-7-9-17(24)10-8-16)25(11-4-12-29-3)23(28)22(19)27/h5-10,13,20,27H,4,11-12H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,29,27,24,3,4,17,21,18,20,23,25,7,2,5,16,19,6,10,15,8,11,12,22,14,9,28,13,26/E:(7,8)(9,10)/rA:29cCCCCCCCCOCCCONCCCCCCCBrCCCOCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;d10;s11;d12;s12;s10s14;s15;s16;d17;s18;d19;d16s20;s19;s14;s23;s24;s25;s26;s11;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H24BrNO4
All Atoms:53
Heavy Atoms:29
Chiral Atoms:1
ZAP Information [?]
Total:9.95331
Area:612.294
Solvation:-5.35402
Coulombic:-51.6298
Bond Count [?]
All:31
Single:22
Double:9
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:458.345
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:5.04
LogP (Chemaxon):3.84

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