Chemical ID: 7048391

CC(C)c1ccc(cc1)C=C2C(=O)c3ccc(cc3O2)OCc4ccccc4F
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

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