Chemical ID: 4402001

Cc1cc(ccc1OC)C(=O)C2=C(C(=O)N(C2c3cccc(c3)[N+](=O)[O-])CCOC)O
Chemical ID:
4402001
Name [?]:
3-hydroxy-1-(2-methoxyethyl)-4-(4-methoxy-3-methyl-benzoyl)-5-(3-nitrophenyl)-5H-pyrrol-2-one
SMILES [?]:
Cc1cc(ccc1OC)C(=O)C2=C(C(=O)N(C2c3cccc(c3)[N+](=O)[O-])CCOC)O
InChi [?]:
InChI=1/C22H22N2O7/c1-13-11-15(7-8-17(13)31-3)20(25)18-19(14-5-4-6-16(12-14)24(28)29)23(9-10-30-2)22(27)21(18)26/h4-8,11-12,19,26H,9-10H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,30,9,20,19,21,5,6,27,28,3,23,2,18,4,22,7,12,17,10,13,14,16,24,11,31,15,25,26,29,8/E:(28,29)/CRV:24.5/rA:31cCCCCCCCOCCOCCCONCCCCCCCN+OO-CCOCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s4;d10;s10;d12;s13;d14;s14;s12s16;s17;s18;d19;s20;d21;d18s22;s22;d24;s24;s16;s27;s28;s29;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H22N2O7
All Atoms:31
Heavy Atoms:31
Chiral Atoms:1
ZAP Information [?]
Total:4.60963
Area:643.815
Solvation:-11.4858
Coulombic:-69.2438
Bond Count [?]
All:33
Single:23
Double:10
Rotors:8
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:426.419
H-Bond Donors:1
H-Bond Acceptors:9
XLogP:2.92
LogP (Chemaxon):2.23

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue