Chemical ID: 7015079

COCCN1C(C(=C(C1=O)O)C(=O)c2cccc(c2)OC)c3cccc(c3)Br
Chemical ID:
7015079
Name [?]:
5-(3-bromophenyl)-3-hydroxy-4-(3-methoxybenzoyl)-1-(2-methoxyethyl)-5H-pyrrol-2-one
SMILES [?]:
COCCN1C(C(=C(C1=O)O)C(=O)c2cccc(c2)OC)c3cccc(c3)Br
InChi [?]:
InChI=1/C21H20BrNO5/c1-27-10-9-23-18(13-5-3-7-15(22)11-13)17(20(25)21(23)26)19(24)14-6-4-8-16(12-14)28-2/h3-8,11-12,18,25H,9-10H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,21,24,16,23,15,25,17,4,3,27,19,22,14,26,18,7,6,12,8,9,28,5,13,11,10,2,20/rA:28cCOCCNCCCCOOCOCCCCCCOCCCCCCCBr/rB:s1;s2;s3;s4;s5;s6;d7;s5s8;d9;s8;s7;d12;s12;s14;d15;s16;d17;d14s18;s18;s20;s6;s22;d23;s24;d25;d22s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H20BrNO5
All Atoms:48
Heavy Atoms:28
Chiral Atoms:1
ZAP Information [?]
Total:9.1824
Area:607.467
Solvation:-6.00428
Coulombic:-58.6763
Bond Count [?]
All:30
Single:21
Double:9
Rotors:7
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:446.291
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:3.72
LogP (Chemaxon):2.6

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