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Chemical ID: 7047815
Chemical ID:
7047815
Name [?]:
(2-benzylidene-3-oxo-benzofuran-6-yl) 2,2-dimethylpropanoate
SMILES [?]:
CC(C)(C)C(=O)Oc1ccc2c(c1)OC(=Cc3ccccc3)C2=O
InChi [?]:
InChI=1/C20H18O4/c1-20(2,3)19(22)23-14-9-10-15-16(12-14)24-17(18(15)21)11-13-7-5-4-6-8-13/h4-12H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,4,20,19,21,18,22,9,10,16,13,17,8,11,12,15,23,5,2,24,6,7,14/E:(1,2,3)(5,6)(7,8)/rA:24nCCCCCOOCCCCCCOCCCCCCCCCO/rB:s1;s2;s2;s2;d5;s5;s7;s8;d9;s10;d11;d8s12;s12;s14;w15;s16;s17;d18;s19;d20;d17s21;s11s15;d23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18O4 |
All Atoms: | 42 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.9099 |
Area: | 540.132 |
Solvation: | -2.59336 |
Coulombic: | -38.0808 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 322.355 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.16 |
LogP (Chemaxon): | 4.69 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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