Chemical ID: 5692818

CCCCN1C(C(=C(c2ccccc2)O)C(=O)C1=O)c3ccc(cc3)N(=O)=O
Chemical ID:
5692818
Name [?]:
1-butyl-4-(hydroxy-phenyl-methylene)-5-(4-nitrophenyl)-pyrrolidine-2,3-dione
SMILES [?]:
CCCCN1C(C(=C(c2ccccc2)O)C(=O)C1=O)c3ccc(cc3)N(=O)=O
InChi [?]:
InChI=1/C21H20N2O5/c1-2-3-13-22-18(14-9-11-16(12-10-14)23(27)28)17(20(25)21(22)26)19(24)15-7-5-4-6-8-15/h4-12,18,24H,2-3,13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,3,12,11,13,10,14,21,25,22,24,4,20,9,23,7,6,8,16,18,5,26,15,17,19,27,28/E:(5,6)(7,8)(9,10)(11,12)(27,28)/CRV:23.5/rA:28cCCCCNCCCCCCCCCOCOCOCCCCCCNOO/rB:s1;s2;s3;s4;s5;s6;w7;s8;s9;d10;s11;d12;d9s13;s8;s7;d16;s5s16;d18;s6;s20;d21;s22;d23;d20s24;s23;d26;d26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H20N2O5
All Atoms:28
Heavy Atoms:28
Chiral Atoms:1
ZAP Information [?]
Total:5.0716
Area:564.723
Solvation:-9.04648
Coulombic:-57.1448
Bond Count [?]
All:30
Single:19
Double:11
Rotors:6
Chiral:1
Rigid Segments:6
Chemical Properties
Molecular Weight:380.394
H-Bond Donors:1
H-Bond Acceptors:7
XLogP:3.8
LogP (Chemaxon):2.93

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Descriptor Annotations

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