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Chemical ID: 4573649
Chemical ID:
4573649
Name [?]:
[2-[(3-methoxyphenyl)methylene]-3-oxo-benzofuran-6-yl] 2-methylpropanoate
SMILES [?]:
CC(C)C(=O)Oc1ccc2c(c1)OC(=Cc3cccc(c3)OC)C2=O
InChi [?]:
InChI=1/C20H18O5/c1-12(2)20(22)24-15-7-8-16-17(11-15)25-18(19(16)21)10-13-5-4-6-14(9-13)23-3/h4-12H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,23,18,17,19,8,9,21,15,12,2,16,20,7,10,11,14,24,4,25,5,22,6,13/E:(1,2)/rA:25nCCCCOOCCCCCCOCCCCCCCCOCCO/rB:s1;s2;s2;d4;s4;s6;s7;d8;s9;d10;d7s11;s11;s13;w14;s15;s16;d17;s18;d19;d16s20;s20;s22;s10s14;d24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18O5 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.88522 |
Area: | 560.947 |
Solvation: | -4.13846 |
Coulombic: | -43.555 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 338.354 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.88 |
LogP (Chemaxon): | 3.77 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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