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Chemical ID: 7015113
Chemical ID:
7015113
Name [?]:
5-(3-bromophenyl)-4-(3-ethoxybenzoyl)-3-hydroxy-1-(2-methoxyethyl)-5H-pyrrol-2-one
SMILES [?]:
CCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3cccc(c3)Br)CCOC)O
InChi [?]:
InChI=1/C22H22BrNO5/c1-3-29-17-9-5-7-15(13-17)20(25)18-19(14-6-4-8-16(23)12-14)24(10-11-28-2)22(27)21(18)26/h4-9,12-13,19,26H,3,10-11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,28,2,20,6,19,7,21,5,25,26,23,9,18,8,22,4,12,17,10,13,14,24,16,11,29,15,27,3/rA:29cCCOCCCCCCCOCCCONCCCCCCCBrCCOCO/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;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H22BrNO5 |
All Atoms: | 51 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.96516 |
Area: | 634.915 |
Solvation: | -5.90771 |
Coulombic: | -58.9168 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 460.318 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.14 |
LogP (Chemaxon): | 2.94 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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