Chemical ID: 4629514

CN(C)CCCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)Br)c3ccccc3
Chemical ID:
4629514
Name [?]:
4-(4-bromobenzoyl)-1-(3-dimethylaminopropyl)-3-hydroxy-5-phenyl-5H-pyrrol-2-one
SMILES [?]:
CN(C)CCCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)Br)c3ccccc3
InChi [?]:
InChI=1/C22H23BrN2O3/c1-24(2)13-6-14-25-19(15-7-4-3-5-8-15)18(21(27)22(25)28)20(26)16-9-11-17(23)12-10-16/h3-5,7-12,19,27H,6,13-14H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,26,25,27,5,24,28,17,21,18,20,4,6,23,16,19,9,8,14,10,11,22,2,7,15,13,12/E:(1,2)(4,5)(7,8)(9,10)(11,12)/rA:28cCNCCCCNCCCCOOCOCCCCCCBrCCCCCC/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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H23BrN2O3
All Atoms:28
Heavy Atoms:28
Chiral Atoms:1
ZAP Information [?]
Total:11.2499
Area:616.154
Solvation:-4.15392
Coulombic:-49.4865
Bond Count [?]
All:30
Single:21
Double:9
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:443.334
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:4.21
LogP (Chemaxon):0.16

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Descriptor Annotations

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