Chemical ID: 7018939

CCN(CC)CCN1C(C(=C(C1=O)O)C(=O)c2cc(ccc2C)C)c3ccc(cc3)Br
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

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Descriptor Annotations

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