Chemical ID: 4575192

CCC(=O)Oc1ccc2c(c1)OC(=Cc3cc(c(c(c3)OC)OC)OC)C2=O
Chemical ID:
4575192
Name [?]:
[3-oxo-2-[(3,4,5-trimethoxyphenyl)methylene]benzofuran-6-yl] propanoate
SMILES [?]:
CCC(=O)Oc1ccc2c(c1)OC(=Cc3cc(c(c(c3)OC)OC)OC)C2=O
InChi [?]:
InChI=1/C21H20O7/c1-5-19(22)27-13-6-7-14-15(11-13)28-16(20(14)23)8-12-9-17(24-2)21(26-4)18(10-12)25-3/h6-11H,5H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,22,26,24,2,7,8,14,20,16,11,15,6,9,10,13,19,17,3,27,18,4,28,21,25,23,5,12/E:(2,3)(9,10)(17,18)(24,25)/rA:28nCCCOOCCCCCCOCCCCCCCCOCOCOCCO/rB:s1;s2;d3;s3;s5;s6;d7;s8;d9;d6s10;s10;s12;w13;s14;s15;d16;s17;d18;d15s19;s19;s21;s18;s23;s17;s25;s9s13;d27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H20O7
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:7.79487
Area:598.101
Solvation:-7.15767
Coulombic:-56.5108
Bond Count [?]
All:30
Single:21
Double:9
Rotors:7
Chiral:1
Rigid Segments:7
Chemical Properties
Molecular Weight:384.379
H-Bond Donors:0
H-Bond Acceptors:7
XLogP:3.01
LogP (Chemaxon):2.7

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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