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Chemical ID: 4112036
Chemical ID:
4112036
Name [?]:
[4-fluoro-2-[3-(2-methoxyphenyl)prop-2-enoyl]phenyl] 3-nitrobenzoate
SMILES [?]:
COc1ccccc1C=CC(=O)c2cc(ccc2OC(=O)c3cccc(c3)[N+](=O)[O-])F
InChi [?]:
InChI=1/C23H16FNO6/c1-30-21-8-3-2-5-15(21)9-11-20(26)19-14-17(24)10-12-22(19)31-23(27)16-6-4-7-18(13-16)25(28)29/h2-14H,1H3
InChi Info:
AuxInfo=1/0/N:1,6,5,24,7,23,25,4,9,16,10,17,27,14,8,22,15,26,13,11,3,18,20,31,28,12,21,29,30,2,19/E:(28,29)/CRV:25.5/rA:31nCOCCCCCCCCCOCCCCCCOCOCCCCCCN+OO-F/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;w9;s10;d11;s11;s13;d14;s15;d16;d13s17;s18;s19;d20;s20;s22;d23;s24;d25;d22s26;s26;d28;s28;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H16FNO6 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.67798 |
Area: | 612.728 |
Solvation: | -10.6402 |
Coulombic: | -50.2662 |
Bond Count [?]
All: | 33 |
Single: | 20 |
Double: | 13 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 421.375 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 5.19 |
LogP (Chemaxon): | 5.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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