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Chemical ID: 4575693
Chemical ID:
4575693
Name [?]:
(2-benzylidene-3-oxo-benzofuran-6-yl) 2-methylpropanoate
SMILES [?]:
CC(C)C(=O)Oc1ccc2c(c1)OC(=Cc3ccccc3)C2=O
InChi [?]:
InChI=1/C19H16O4/c1-12(2)19(21)22-14-8-9-15-16(11-14)23-17(18(15)20)10-13-6-4-3-5-7-13/h3-12H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,19,18,20,17,21,8,9,15,12,2,16,7,10,11,14,22,4,23,5,6,13/E:(1,2)(4,5)(6,7)/rA:23nCCCCOOCCCCCCOCCCCCCCCCO/rB:s1;s2;s2;d4;s4;s6;s7;d8;s9;d10;d7s11;s11;s13;w14;s15;s16;d17;s18;d19;d16s20;s10s14;d22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H16O4 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.3782 |
Area: | 522.309 |
Solvation: | -2.67952 |
Coulombic: | -37.3955 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 308.328 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.96 |
LogP (Chemaxon): | 4.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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