Chemical ID: 7034751

CCOc1cc(ccc1OCC=C)C2C(=C(C(=O)N2Cc3ccncc3)O)C(=O)c4ccccc4
Chemical ID:
7034751
Name [?]:
5-(4-allyloxy-3-ethoxy-phenyl)-4-benzoyl-3-hydroxy-1-(4-pyridylmethyl)-5H-pyrrol-2-one
SMILES [?]:
CCOc1cc(ccc1OCC=C)C2C(=C(C(=O)N2Cc3ccncc3)O)C(=O)c4ccccc4
InChi [?]:
InChI=1/C28H26N2O5/c1-3-16-35-22-11-10-21(17-23(22)34-4-2)25-24(26(31)20-8-6-5-7-9-20)27(32)28(33)30(25)18-19-12-14-29-15-13-19/h3,5-15,17,25,32H,1,4,16,18H2,2H3
InChi Info:
AuxInfo=1/0/N:13,1,12,2,33,32,34,31,35,7,8,22,26,23,25,11,5,20,21,30,6,9,4,15,14,28,16,17,24,19,29,27,18,3,10/E:(6,7)(8,9)(12,13)(14,15)/rA:35cCCOCCCCCCOCCCCCCCONCCCCNCCOCOCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;d12;s6;s14;d15;s16;d17;s14s17;s19;s20;s21;d22;s23;d24;d21s25;s16;s15;d28;s28;s30;d31;s32;d33;d30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C28H26N2O5
All Atoms:61
Heavy Atoms:35
Chiral Atoms:1
ZAP Information [?]
Total:10.0761
Area:723.007
Solvation:-7.99907
Coulombic:-63.7417
Bond Count [?]
All:38
Single:25
Double:13
Rotors:10
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:470.517
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:4.26
LogP (Chemaxon):2.67

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