Chemical ID: 7047815

CC(C)(C)C(=O)Oc1ccc2c(c1)OC(=Cc3ccccc3)C2=O
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

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue