Chemical ID: 4573649

CC(C)C(=O)Oc1ccc2c(c1)OC(=Cc3cccc(c3)OC)C2=O
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

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Descriptor Annotations

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