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Chemical ID: 7047856
Chemical ID:
7047856
Name [?]:
(2-benzylidene-3-oxo-benzofuran-6-yl) 4-methylbenzoate
SMILES [?]:
Cc1ccc(cc1)C(=O)Oc2ccc3c(c2)OC(=Cc4ccccc4)C3=O
InChi [?]:
InChI=1/C23H16O4/c1-15-7-9-17(10-8-15)23(25)26-18-11-12-19-20(14-18)27-21(22(19)24)13-16-5-3-2-4-6-16/h2-14H,1H3
InChi Info:
AuxInfo=1/0/N:1,23,22,24,21,25,3,7,4,6,12,13,19,16,2,20,5,11,14,15,18,26,8,27,9,10,17/E:(3,4)(5,6)(7,8)(9,10)/rA:27nCCCCCCCCOOCCCCCCOCCCCCCCCCO/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;s11;d12;s13;d14;d11s15;s15;s17;w18;s19;s20;d21;s22;d23;d20s24;s14s18;d26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H16O4 |
All Atoms: | 43 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.9343 |
Area: | 582.355 |
Solvation: | -2.62459 |
Coulombic: | -40.112 |
Bond Count [?]
All: | 30 |
Single: | 18 |
Double: | 12 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 356.371 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.57 |
LogP (Chemaxon): | 5.03 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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