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Chemical ID: 4403153
Chemical ID:
4403153
Name [?]:
[2-[3-(4-fluorophenyl)prop-2-enoyl]-5-methoxy-phenyl] 2-bromobenzoate
SMILES [?]:
COc1ccc(c(c1)OC(=O)c2ccccc2Br)C(=O)C=Cc3ccc(cc3)F
InChi [?]:
InChI=1/C23H16BrFO4/c1-28-17-11-12-19(21(26)13-8-15-6-9-16(25)10-7-15)22(14-17)29-23(27)18-4-2-3-5-20(18)24/h2-14H,1H3
InChi Info:
AuxInfo=1/0/N:1,14,15,13,16,24,28,22,25,27,4,5,21,8,23,26,3,12,6,17,19,7,10,18,29,20,11,2,9/E:(6,7)(9,10)/rA:29nCOCCCCCCOCOCCCCCCBrCOCCCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;d10;s10;s12;d13;s14;d15;d12s16;s17;s6;d19;s19;w21;s22;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H16BrFO4 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.20672 |
Area: | 576.307 |
Solvation: | -5.20095 |
Coulombic: | -40.4183 |
Bond Count [?]
All: | 31 |
Single: | 19 |
Double: | 12 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 455.273 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 6.22 |
LogP (Chemaxon): | 5.92 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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