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Chemical ID: 4655038
Chemical ID:
4655038
Name [?]:
5-(4-bromophenyl)-3-hydroxy-4-(4-isobutoxy-2-methyl-benzoyl)-1-(2-methoxyethyl)-5H-pyrrol-2-one
SMILES [?]:
Cc1cc(ccc1C(=O)C2=C(C(=O)N(C2c3ccc(cc3)Br)CCOC)O)OCC(C)C
InChi [?]:
InChI=1/C25H28BrNO5/c1-15(2)14-32-19-9-10-20(16(3)13-19)23(28)21-22(17-5-7-18(26)8-6-17)27(11-12-31-4)25(30)24(21)29/h5-10,13,15,22,29H,11-12,14H2,1-4H3
InChi Info:
AuxInfo=1/0/N:31,32,1,26,17,21,18,20,5,6,23,24,3,29,30,2,16,19,4,7,10,15,8,11,12,22,14,9,27,13,25,28/E:(1,2)(5,6)(7,8)/rA:32cCCCCCCCCOCCCONCCCCCCCBrCCOCOOCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;d10;s11;d12;s12;s10s14;s15;s16;d17;s18;d19;d16s20;s19;s14;s23;s24;s25;s11;s4;s28;s29;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H28BrNO5 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.8325 |
Area: | 665.741 |
Solvation: | -5.81099 |
Coulombic: | -59.5234 |
Bond Count [?]
All: | 34 |
Single: | 25 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 502.398 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 5.24 |
LogP (Chemaxon): | 4.28 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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