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Chemical ID: 4575295
Chemical ID:
4575295
Name [?]:
6-[2-(4-methoxyphenyl)-2-oxo-ethoxy]-2-[3-(2-methoxyphenyl)prop-2-enylidene]benzofuran-3-one
SMILES [?]:
COc1ccc(cc1)C(=O)COc2ccc3c(c2)OC(=CC=Cc4ccccc4OC)C3=O
InChi [?]:
InChI=1/C27H22O6/c1-30-20-12-10-18(11-13-20)23(28)17-32-21-14-15-22-26(16-21)33-25(27(22)29)9-5-7-19-6-3-4-8-24(19)31-2/h3-16H,17H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,31,26,27,22,25,23,28,21,5,7,4,8,14,15,18,11,6,24,3,13,16,9,29,20,17,32,10,33,2,30,12,19/E:(10,11)(12,13)/rA:33nCOCCCCCCCOCOCCCCCCOCCCCCCCCCCOCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;s12;s13;d14;s15;d16;d13s17;s17;s19;w20;s21;w22;s23;s24;d25;s26;d27;d24s28;s29;s30;s16s20;d32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H22O6 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.42379 |
Area: | 696.532 |
Solvation: | -7.98951 |
Coulombic: | -48.2935 |
Bond Count [?]
All: | 36 |
Single: | 23 |
Double: | 13 |
Rotors: | 8 |
Chiral: | 2 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 442.46 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 4.97 |
LogP (Chemaxon): | 4.17 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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