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Chemical ID: 7018939
Chemical ID:
7018939
Name [?]:
5-(4-bromophenyl)-1-(2-diethylaminoethyl)-4-(2,5-dimethylbenzoyl)-3-hydroxy-5H-pyrrol-2-one
SMILES [?]:
CCN(CC)CCN1C(C(=C(C1=O)O)C(=O)c2cc(ccc2C)C)c3ccc(cc3)Br
InChi [?]:
InChI=1/C25H29BrN2O3/c1-5-27(6-2)13-14-28-22(18-9-11-19(26)12-10-18)21(24(30)25(28)31)23(29)20-15-16(3)7-8-17(20)4/h7-12,15,22,30H,5-6,13-14H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,5,24,23,2,4,20,21,26,30,27,29,6,7,18,19,22,25,28,17,10,9,15,11,12,31,3,8,16,14,13/E:(1,2)(5,6)(9,10)(11,12)/rA:31cCCNCCCCNCCCCOOCOCCCCCCCCCCCCCCBr/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;d10;s8s11;d12;s11;s10;d15;s15;s17;d18;s19;d20;d17s21;s22;s19;s9;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H29BrN2O3 |
All Atoms: | 60 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.1496 |
Area: | 651.89 |
Solvation: | -4.14761 |
Coulombic: | -49.4378 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 485.413 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 5.57 |
LogP (Chemaxon): | 2.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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