Chemical ID: 4572519

CCOC(=O)COc1ccc2c(c1)OC(=Cc3cccc(c3OC)OC)C2=O
Chemical ID:
4572519
Name [?]:
ethyl 2-[2-[(2,3-dimethoxyphenyl)methylene]-3-oxo-benzofuran-6-yl]oxyacetate
SMILES [?]:
CCOC(=O)COc1ccc2c(c1)OC(=Cc3cccc(c3OC)OC)C2=O
InChi [?]:
InChI=1/C21H20O7/c1-4-26-19(22)12-27-14-8-9-15-17(11-14)28-18(20(15)23)10-13-6-5-7-16(24-2)21(13)25-3/h5-11H,4,12H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,26,24,2,19,18,20,9,10,16,13,6,17,8,11,21,12,15,4,27,22,5,28,25,23,3,7,14/rA:28nCCOCOCOCCCCCCOCCCCCCCCOCOCCO/rB:s1;s2;s3;d4;s4;s6;s7;s8;d9;s10;d11;d8s12;s12;s14;w15;s16;s17;d18;s19;d20;d17s21;s22;s23;s21;s25;s11s15;d27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H20O7
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:8.34029
Area:622.859
Solvation:-7.23117
Coulombic:-58.5248
Bond Count [?]
All:30
Single:21
Double:9
Rotors:8
Chiral:1
Rigid Segments:7
Chemical Properties
Molecular Weight:384.379
H-Bond Donors:0
H-Bond Acceptors:7
XLogP:3.23
LogP (Chemaxon):2.49

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Descriptor Annotations

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