Chemical ID: 4576153

COc1cc(cc(c1OC)OC)C=C2C(=O)c3ccc(cc3O2)OCC(=O)OC
Chemical ID:
4576153
Name [?]:
methyl 2-[3-oxo-2-[(3,4,5-trimethoxyphenyl)methylene]benzofuran-6-yl]oxyacetate
SMILES [?]:
COc1cc(cc(c1OC)OC)C=C2C(=O)c3ccc(cc3O2)OCC(=O)OC
InChi [?]:
InChI=1/C21H20O8/c1-24-17-8-12(9-18(25-2)21(17)27-4)7-16-20(23)14-6-5-13(10-15(14)29-16)28-11-19(22)26-3/h5-10H,11H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,12,29,10,19,18,13,4,6,21,25,5,20,17,22,14,3,7,26,15,8,27,16,2,11,28,9,24,23/E:(1,2)(8,9)(17,18)(24,25)/rA:29nCOCCCCCCOCOCCCCOCCCCCCOOCCOOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s11;s5;w13;s14;d15;s15;s17;d18;s19;d20;d17s21;s14s22;s20;s24;s25;d26;s26;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H20O8
All Atoms:29
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:6.15765
Area:614.584
Solvation:-9.20694
Coulombic:-64.1395
Bond Count [?]
All:31
Single:22
Double:9
Rotors:8
Chiral:1
Rigid Segments:8
Chemical Properties
Molecular Weight:400.379
H-Bond Donors:0
H-Bond Acceptors:8
XLogP:2.59
LogP (Chemaxon):1.89

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Descriptor Annotations

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