Chemical ID: 7449640

Cc1ccc(cc1)C2C(=C(c3ccc(cc3)N(=O)=O)O)C(=O)C(=O)N2CCOCCO
Chemical ID:
7449640
Name [?]:
1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(4-nitrophenyl)-methylene]-5-(p-tolyl)pyrrolidine-2,3-dione
SMILES [?]:
Cc1ccc(cc1)C2C(=C(c3ccc(cc3)N(=O)=O)O)C(=O)C(=O)N2CCOCCO
InChi [?]:
InChI=1/C22H22N2O7/c1-14-2-4-15(5-3-14)19-18(20(26)16-6-8-17(9-7-16)24(29)30)21(27)22(28)23(19)10-12-31-13-11-25/h2-9,19,25-26H,10-13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,3,7,4,6,12,16,13,15,26,30,27,29,2,5,11,14,9,8,10,21,23,25,17,31,20,22,24,18,19,28/E:(2,3)(4,5)(6,7)(8,9)(29,30)/CRV:24.5/rA:31cCCCCCCCCCCCCCCCCNOOOCOCONCCOCCO/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;w9;s10;s11;d12;s13;d14;d11s15;s14;d17;d17;s10;s9;d21;s21;d23;s8s23;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H22N2O7
All Atoms:53
Heavy Atoms:31
Chiral Atoms:1
ZAP Information [?]
Total:4.09682
Area:623.347
Solvation:-11.4869
Coulombic:-79.9125
Bond Count [?]
All:33
Single:22
Double:11
Rotors:8
Chiral:1
Rigid Segments:7
Chemical Properties
Molecular Weight:426.419
H-Bond Donors:2
H-Bond Acceptors:9
XLogP:1.98
LogP (Chemaxon):1.59

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Experimental Annotations

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Descriptor Annotations

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