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Chemical ID: 4571850
Chemical ID:
4571850
Name [?]:
2-[(3,4-dimethoxyphenyl)methylene]-6-[(4-fluorophenyl)methoxy]benzofuran-3-one
SMILES [?]:
COc1ccc(cc1OC)C=C2C(=O)c3ccc(cc3O2)OCc4ccc(cc4)F
InChi [?]:
InChI=1/C24H19FO5/c1-27-20-10-5-16(11-22(20)28-2)12-23-24(26)19-9-8-18(13-21(19)30-23)29-14-15-3-6-17(25)7-4-15/h3-13H,14H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,25,29,5,26,28,17,16,4,7,11,19,23,24,6,27,18,15,3,20,8,12,13,30,14,2,9,22,21/E:(3,4)(6,7)/rA:30nCOCCCCCCOCCCCOCCCCCCOOCCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;w11;s12;d13;s13;s15;d16;s17;d18;d15s19;s12s20;s18;s22;s23;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H19FO5 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.76266 |
Area: | 623.0 |
Solvation: | -7.81233 |
Coulombic: | -43.445 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 406.403 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.98 |
LogP (Chemaxon): | 4.49 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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