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Chemical ID: 7015079
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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