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Chemical ID: 7047818
Chemical ID:
7047818
Name [?]:
[2-[(4-isopropylphenyl)methylene]-3-oxo-benzofuran-6-yl] furan-2-carboxylate
SMILES [?]:
CC(C)c1ccc(cc1)C=C2C(=O)c3ccc(cc3O2)OC(=O)c4ccco4
InChi [?]:
InChI=1/C23H18O5/c1-14(2)16-7-5-15(6-8-16)12-21-22(24)18-10-9-17(13-20(18)28-21)27-23(25)19-4-3-11-26-19/h3-14H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,26,25,6,8,5,9,16,15,27,10,18,2,7,4,17,14,24,19,11,12,22,13,23,28,21,20/E:(1,2)(5,6)(7,8)/rA:28nCCCCCCCCCCCCOCCCCCCOOCOCCCCO/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;w10;s11;d12;s12;s14;d15;s16;d17;d14s18;s11s19;s17;s21;d22;s22;d24;s25;d26;s24s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H18O5 |
All Atoms: | 46 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.587 |
Area: | 604.991 |
Solvation: | -3.53773 |
Coulombic: | -47.0765 |
Bond Count [?]
All: | 31 |
Single: | 20 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 374.386 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.24 |
LogP (Chemaxon): | 4.7 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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