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Chemical ID: 7048086
Chemical ID:
7048086
Name [?]:
[2-[(4-isopropylphenyl)methylene]-3-oxo-benzofuran-6-yl] cyclopropanecarboxylate
SMILES [?]:
CC(C)c1ccc(cc1)C=C2C(=O)c3ccc(cc3O2)OC(=O)C4CC4
InChi [?]:
InChI=1/C22H20O4/c1-13(2)15-5-3-14(4-6-15)11-20-21(23)18-10-9-17(12-19(18)26-20)25-22(24)16-7-8-16/h3-6,9-13,16H,7-8H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,6,8,5,9,25,26,16,15,10,18,2,7,4,24,17,14,19,11,12,22,13,23,21,20/E:(1,2)(3,4)(5,6)(7,8)/rA:26nCCCCCCCCCCCCOCCCCCCOOCOCCC/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;w10;s11;d12;s12;s14;d15;s16;d17;d14s18;s11s19;s17;s21;d22;s22;s24;s24s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H20O4 |
All Atoms: | 46 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.898 |
Area: | 584.51 |
Solvation: | -2.71475 |
Coulombic: | -37.4394 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 348.392 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.03 |
LogP (Chemaxon): | 4.71 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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