Chemical ID: 4573419

CC(C)C(=O)Oc1ccc2c(c1)OC(=Cc3ccc(c(c3OC)OC)OC)C2=O
Chemical ID:
4573419
Name [?]:
[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylene]benzofuran-6-yl] 2-methylpropanoate
SMILES [?]:
CC(C)C(=O)Oc1ccc2c(c1)OC(=Cc3ccc(c(c3OC)OC)OC)C2=O
InChi [?]:
InChI=1/C22H22O7/c1-12(2)22(24)28-14-7-8-15-17(11-14)29-18(19(15)23)10-13-6-9-16(25-3)21(27-5)20(13)26-4/h6-12H,1-5H3
InChi Info:
AuxInfo=1/0/N:1,3,27,23,25,17,8,9,18,15,12,2,16,7,10,19,11,14,28,21,20,4,29,5,26,22,24,6,13/E:(1,2)/rA:29nCCCCOOCCCCCCOCCCCCCCCOCOCOCCO/rB:s1;s2;s2;d4;s4;s6;s7;d8;s9;d10;d7s11;s11;s13;w14;s15;s16;d17;s18;d19;d16s20;s21;s22;s20;s24;s19;s26;s10s14;d28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H22O7
All Atoms:29
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:9.43511
Area:624.258
Solvation:-6.17135
Coulombic:-58.4503
Bond Count [?]
All:31
Single:22
Double:9
Rotors:7
Chiral:1
Rigid Segments:7
Chemical Properties
Molecular Weight:398.406
H-Bond Donors:0
H-Bond Acceptors:7
XLogP:3.31
LogP (Chemaxon):3.26

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