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Chemical ID: 4108123
Chemical ID:
4108123
Name [?]:
5-(4-bromophenyl)-1-(2-diethylaminoethyl)-3-hydroxy-4-(2-methyl-4-propoxy-benzoyl)-5H-pyrrol-2-one
SMILES [?]:
CCCOc1ccc(c(c1)C)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)Br)CCN(CC)CC)O
InChi [?]:
InChI=1/C27H33BrN2O4/c1-5-16-34-21-12-13-22(18(4)17-21)25(31)23-24(19-8-10-20(28)11-9-19)30(27(33)26(23)32)15-14-29(6-2)7-3/h8-13,17,24,32H,5-7,14-16H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,31,33,11,2,30,32,21,25,22,24,6,7,28,27,3,10,9,20,23,5,8,14,19,12,15,16,26,29,18,13,34,17,4/E:(2,3)(6,7)(8,9)(10,11)/rA:34cCCCOCCCCCCCCOCCCONCCCCCCCBrCCNCCCCO/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s9;s8;d12;s12;d14;s15;d16;s16;s14s18;s19;s20;d21;s22;d23;d20s24;s23;s18;s27;s28;s29;s30;s29;s32;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H33BrN2O4 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.7256 |
Area: | 724.825 |
Solvation: | -5.39503 |
Coulombic: | -56.4219 |
Bond Count [?]
All: | 36 |
Single: | 27 |
Double: | 9 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 529.466 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 5.83 |
LogP (Chemaxon): | 2.1 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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