Chemical ID: 4572940

COc1ccc(cc1OC)C=C2C(=O)c3ccc(cc3O2)OCC(=O)c4ccccc4
Chemical ID:
4572940
Name [?]:
2-[(3,4-dimethoxyphenyl)methylene]-6-phenacyloxy-benzofuran-3-one
SMILES [?]:
COc1ccc(cc1OC)C=C2C(=O)c3ccc(cc3O2)OCC(=O)c4ccccc4
InChi [?]:
InChI=1/C25H20O6/c1-28-21-11-8-16(12-23(21)29-2)13-24-25(27)19-10-9-18(14-22(19)31-24)30-15-20(26)17-6-4-3-5-7-17/h3-14H,15H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,29,28,30,27,31,5,17,16,4,7,11,19,23,6,26,18,15,24,3,20,8,12,13,25,14,2,9,22,21/E:(4,5)(6,7)/rA:31nCOCCCCCCOCCCCOCCCCCCOOCCOCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;w11;s12;d13;s13;s15;d16;s17;d18;d15s19;s12s20;s18;s22;s23;d24;s24;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C25H20O6
All Atoms:31
Heavy Atoms:31
Chiral Atoms:0
ZAP Information [?]
Total:7.49531
Area:650.461
Solvation:-8.7662
Coulombic:-47.0586
Bond Count [?]
All:34
Single:22
Double:12
Rotors:7
Chiral:1
Rigid Segments:7
Chemical Properties
Molecular Weight:416.423
H-Bond Donors:0
H-Bond Acceptors:6
XLogP:4.43
LogP (Chemaxon):3.64

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