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Chemical ID: 4575734
Chemical ID:
4575734
Name [?]:
[2-[(4-methoxycarbonylphenyl)methylene]-3-oxo-benzofuran-6-yl] 3,4-dimethoxybenzoate
SMILES [?]:
COc1ccc(cc1OC)C(=O)Oc2ccc3c(c2)OC(=Cc4ccc(cc4)C(=O)OC)C3=O
InChi [?]:
InChI=1/C26H20O8/c1-30-20-11-8-17(13-22(20)31-2)26(29)33-18-9-10-19-21(14-18)34-23(24(19)27)12-15-4-6-16(7-5-15)25(28)32-3/h4-14H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,10,32,24,28,25,27,5,15,16,4,22,7,19,23,26,6,14,17,3,18,8,21,33,29,11,34,30,12,2,9,31,13,20/E:(4,5)(6,7)/rA:34nCOCCCCCCOCCOOCCCCCCOCCCCCCCCCOOCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;d11;s11;s13;s14;d15;s16;d17;d14s18;s18;s20;w21;s22;s23;d24;s25;d26;d23s27;s26;d29;s29;s31;s17s21;d33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H20O8 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.8246 |
Area: | 714.627 |
Solvation: | -7.04107 |
Coulombic: | -71.1025 |
Bond Count [?]
All: | 37 |
Single: | 24 |
Double: | 13 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 460.432 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 8 |
XLogP: | 4.63 |
LogP (Chemaxon): | 3.6 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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