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Chemical ID: 7048391
Chemical ID:
7048391
Name [?]:
6-[(2-fluorophenyl)methoxy]-2-[(4-isopropylphenyl)methylene]benzofuran-3-one
SMILES [?]:
CC(C)c1ccc(cc1)C=C2C(=O)c3ccc(cc3O2)OCc4ccccc4F
InChi [?]:
InChI=1/C25H21FO3/c1-16(2)18-9-7-17(8-10-18)13-24-25(27)21-12-11-20(14-23(21)29-24)28-15-19-5-3-4-6-22(19)26/h3-14,16H,15H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,25,26,24,27,6,8,5,9,16,15,10,18,22,2,7,4,23,17,14,28,19,11,12,29,13,21,20/E:(1,2)(7,8)(9,10)/rA:29nCCCCCCCCCCCCOCCCCCCOOCCCCCCCF/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;w10;s11;d12;s12;s14;d15;s16;d17;d14s18;s11s19;s17;s21;s22;s23;d24;s25;d26;d23s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H21FO3 |
All Atoms: | 50 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.0477 |
Area: | 623.211 |
Solvation: | -3.53258 |
Coulombic: | -32.671 |
Bond Count [?]
All: | 32 |
Single: | 21 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 388.431 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 6.82 |
LogP (Chemaxon): | 6.19 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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