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Chemical ID: 4404252
Chemical ID:
4404252
Name [?]:
4-(4-bromobenzoyl)-1-(3-dimethylaminopropyl)-3-hydroxy-5-(3-methoxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
CN(C)CCCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)Br)c3cccc(c3)OC
InChi [?]:
InChI=1/C23H25BrN2O4/c1-25(2)12-5-13-26-20(16-6-4-7-18(14-16)30-3)19(22(28)23(26)29)21(27)15-8-10-17(24)11-9-15/h4,6-11,14,20,28H,5,12-13H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,30,25,5,24,26,17,21,18,20,4,6,28,16,23,19,27,9,8,14,10,11,22,2,7,15,13,12,29/E:(1,2)(8,9)(10,11)/rA:30cCNCCCCNCCCCOOCOCCCCCCBrCCCCCCOC/rB:s1;s2;s2;s4;s5;s6;s7;s8;d9;s7s10;d11;s10;s9;d14;s14;s16;d17;s18;d19;d16s20;s19;s8;s23;d24;s25;d26;d23s27;s27;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H25BrN2O4 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.9169 |
Area: | 654.04 |
Solvation: | -5.43409 |
Coulombic: | -55.7438 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 473.36 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.12 |
LogP (Chemaxon): | -0.11 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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