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Chemical ID: 4572075
Chemical ID:
4572075
Name [?]:
6-benzyloxy-2-[3-(2-methoxyphenyl)prop-2-enylidene]benzofuran-3-one
SMILES [?]:
COc1ccccc1C=CC=C2C(=O)c3ccc(cc3O2)OCc4ccccc4
InChi [?]:
InChI=1/C25H20O4/c1-27-22-12-6-5-10-19(22)11-7-13-23-25(26)21-15-14-20(16-24(21)29-23)28-17-18-8-3-2-4-9-18/h2-16H,17H2,1H3
InChi Info:
AuxInfo=1/0/N:1,27,26,28,6,5,10,25,29,7,9,4,11,17,16,19,23,24,8,18,15,3,12,20,13,14,2,22,21/E:(3,4)(8,9)/rA:29nCOCCCCCCCCCCCOCCCCCCOOCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;w9;s10;w11;s12;d13;s13;s15;d16;s17;d18;d15s19;s12s20;s18;s22;s23;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H20O4 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.9168 |
Area: | 627.992 |
Solvation: | -4.78304 |
Coulombic: | -35.8918 |
Bond Count [?]
All: | 32 |
Single: | 20 |
Double: | 12 |
Rotors: | 6 |
Chiral: | 2 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 384.424 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.44 |
LogP (Chemaxon): | 5.14 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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