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Chemical ID: 4853034
Chemical ID:
4853034
Name [?]:
5-(4-bromophenyl)-1-(2-diethylaminoethyl)-4-(4-fluorobenzoyl)-3-hydroxy-5H-pyrrol-2-one
SMILES [?]:
CCN(CC)CCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)F)c3ccc(cc3)Br
InChi [?]:
InChI=1/C23H24BrFN2O3/c1-3-26(4-2)13-14-27-20(15-5-9-17(24)10-6-15)19(22(29)23(27)30)21(28)16-7-11-18(25)12-8-16/h5-12,20,29H,3-4,13-14H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,5,2,4,25,29,18,22,26,28,19,21,6,7,24,17,27,20,10,9,15,11,12,30,23,3,8,16,14,13/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:30cCCNCCCCNCCCCOOCOCCCCCCFCCCCCCBr/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;d10;s8s11;d12;s11;s10;d15;s15;s17;d18;s19;d20;d17s21;s20;s9;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H24BrFN2O3 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.7682 |
Area: | 624.968 |
Solvation: | -4.85597 |
Coulombic: | -52.7586 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 475.351 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.86 |
LogP (Chemaxon): | 1.2 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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