Chemical ID: 4403153

COc1ccc(c(c1)OC(=O)c2ccccc2Br)C(=O)C=Cc3ccc(cc3)F
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

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