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Chemical ID: 7044731
Chemical ID:
7044731
Name [?]:
methyl 2-[2-(m-tolylmethylene)-3-oxo-benzofuran-6-yl]oxyacetate
SMILES [?]:
Cc1cccc(c1)C=C2C(=O)c3ccc(cc3O2)OCC(=O)OC
InChi [?]:
InChI=1/C19H16O5/c1-12-4-3-5-13(8-12)9-17-19(21)15-7-6-14(10-16(15)24-17)23-11-18(20)22-2/h3-10H,11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,24,4,3,5,14,13,7,8,16,20,2,6,15,12,17,9,21,10,22,11,23,19,18/rA:24nCCCCCCCCCCOCCCCCCOOCCOOC/rB:s1;s2;d3;s4;d5;d2s6;s6;w8;s9;d10;s10;s12;d13;s14;d15;d12s16;s9s17;s15;s19;s20;d21;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H16O5 |
All Atoms: | 40 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.91329 |
Area: | 544.241 |
Solvation: | -4.69274 |
Coulombic: | -44.4086 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 324.327 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.69 |
LogP (Chemaxon): | 3.12 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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