Chemical ID: 5281117

CC(C)(C)C(=O)Oc1ccc2c(c1)OC(=Cc3ccco3)C2=O
Chemical ID:
5281117
Name [?]:
[2-(2-furylmethylene)-3-oxo-benzofuran-6-yl] 2,2-dimethylpropanoate
SMILES [?]:
CC(C)(C)C(=O)Oc1ccc2c(c1)OC(=Cc3ccco3)C2=O
InChi [?]:
InChI=1/C18H16O5/c1-18(2,3)17(20)22-12-6-7-13-14(10-12)23-15(16(13)19)9-11-5-4-8-21-11/h4-10H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,4,19,18,9,10,20,16,13,17,8,11,12,15,22,5,2,23,6,21,7,14/E:(1,2,3)/rA:23nCCCCCOOCCCCCCOCCCCCCOCO/rB:s1;s2;s2;s2;d5;s5;s7;s8;d9;s10;d11;d8s12;s12;s14;w15;s16;d17;s18;d19;s17s20;s11s15;d22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H16O5
All Atoms:23
Heavy Atoms:23
Chiral Atoms:0
ZAP Information [?]
Total:8.83851
Area:520.638
Solvation:-4.17743
Coulombic:-41.3755
Bond Count [?]
All:25
Single:17
Double:8
Rotors:4
Chiral:1
Rigid Segments:4
Chemical Properties
Molecular Weight:312.317
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:2.86
LogP (Chemaxon):3.63

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Descriptor Annotations

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