Chemical ID: 4571958

COc1ccccc1C=C2C(=O)c3ccc(cc3O2)OCc4ccc(cc4)C(=O)OC
Chemical ID:
4571958
Name [?]:
methyl 4-[[2-[(2-methoxyphenyl)methylene]-3-oxo-benzofuran-6-yl]oxymethyl]benzoate
SMILES [?]:
COc1ccccc1C=C2C(=O)c3ccc(cc3O2)OCc4ccc(cc4)C(=O)OC
InChi [?]:
InChI=1/C25H20O6/c1-28-21-6-4-3-5-18(21)13-23-24(26)20-12-11-19(14-22(20)31-23)30-15-16-7-9-17(10-8-16)25(27)29-2/h3-14H,15H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,31,6,5,7,4,23,27,24,26,15,14,9,17,21,22,25,8,16,13,3,18,10,11,28,12,29,2,30,20,19/E:(7,8)(9,10)/rA:31nCOCCCCCCCCCOCCCCCCOOCCCCCCCCOOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;w9;s10;d11;s11;s13;d14;s15;d16;d13s17;s10s18;s16;s20;s21;s22;d23;s24;d25;d22s26;s25;d28;s28;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C25H20O6
All Atoms:31
Heavy Atoms:31
Chiral Atoms:0
ZAP Information [?]
Total:10.7704
Area:655.061
Solvation:-5.60616
Coulombic:-53.6598
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:5.11
LogP (Chemaxon):4.15

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Descriptor Annotations

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