Chemical ID: 4886791

Cc1ccccc1COc2ccc(cc2)C(=O)C3=C(C(=O)N(C3c4ccncc4)CCOC)O
Chemical ID:
4886791
Name [?]:
3-hydroxy-1-(2-methoxyethyl)-4-[4-(o-tolylmethoxy)benzoyl]-5-(4-pyridyl)-5H-pyrrol-2-one
SMILES [?]:
Cc1ccccc1COc2ccc(cc2)C(=O)C3=C(C(=O)N(C3c4ccncc4)CCOC)O
InChi [?]:
InChI=1/C27H26N2O5/c1-18-5-3-4-6-21(18)17-34-22-9-7-20(8-10-22)25(30)23-24(19-11-13-28-14-12-19)29(15-16-33-2)27(32)26(23)31/h3-14,24,31H,15-17H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,33,4,5,3,6,12,14,11,15,25,29,26,28,30,31,8,2,24,13,7,10,18,23,16,19,20,27,22,17,34,21,32,9/E:(7,8)(9,10)(11,12)(13,14)/rA:34cCCCCCCCCOCCCCCCCOCCCONCCCCNCCCCOCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;s10;d11;s12;d13;d10s14;s13;d16;s16;d18;s19;d20;s20;s18s22;s23;s24;d25;s26;d27;d24s28;s22;s30;s31;s32;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C27H26N2O5
All Atoms:34
Heavy Atoms:34
Chiral Atoms:1
ZAP Information [?]
Total:11.0058
Area:705.658
Solvation:-6.63561
Coulombic:-63.7025
Bond Count [?]
All:37
Single:25
Double:12
Rotors:9
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:458.506
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:3.82
LogP (Chemaxon):2.13

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